[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone

C149H184FN31O17 — CID 161306481

IUPAC[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H](N)C[C@@H](F)C4)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C2CC(OC)C2)cc2cccnc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4cnc(C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H40N6O4.C31H39FN6O4.C31H40N6O4.C29H34N6O3.C26H31N7O2/c1-6-36-24(12-19-8-10-26(41-4)35-29(19)36)30-34-22-11-21(31(39)37-17-20-7-9-23(37)27(20)33)13-25(40-3)28(22)38(30)16-18-14-32(2,15-18)42-5;1-6-37-24(10-19-7-8-26(41-4)35-28(19)37)29-34-23-9-20(30(39)36-16-21(32)12-22(33)17-36)11-25(40-3)27(23)38(29)15-18-13-31(2,14-18)42-5;1-6-36-24(13-20-9-10-26(40-4)34-28(20)36)29-33-23-12-21(30(38)35-11-7-8-22(32)18-35)14-25(39-3)27(23)37(29)17-19-15-31(2,16-19)41-5;1-4-33-23(11-16-6-5-9-31-27(16)33)28-32-21-10-18(29(36)34-15-17-7-8-22(34)25(17)30)12-24(38-3)26(21)35(28)19-13-20(14-19)37-2;1-15-28-12-18-10-21(33(24(18)29-15)13-16-6-7-16)25-30-20-9-17(11-22(35-3)23(20)31(25)2)26(34)32-8-4-5-19(27)14-32/h8,10-13,18,20,23,27H,6-7,9,14-17,33H2,1-5H3;7-11,18,21-22H,6,12-17,33H2,1-5H3;9-10,12-14,19,22H,6-8,11,15-18,32H2,1-5H3;5-6,9-12,17,19-20,22,25H,4,7-8,13-15,30H2,1-3H3;9-12,16,19H,4-8,13-14,27H2,1-3H3/t18?,20-,23-,27-,32?;18?,21-,22-,31?;19?,22-,31?;17-,19?,20?,22-,25-;19-/m11111/s1
InChIKeyVIHUCYVKLHGJQQ-XCEQLNDASA-N
MW2700.31 g/mol
LogP20.62
Rot. Bonds35

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone (PubChem CID 161306481) has the molecular formula C149H184FN31O17 and a molecular weight of 2700.31 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone
PubChem CID161306481
Molecular FormulaC149H184FN31O17
Molecular Weight2700.31 g/mol
Exact Mass2698.45
IUPAC Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H](N)C[C@@H](F)C4)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C2CC(OC)C2)cc2cccnc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4cnc(C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H40N6O4.C31H39FN6O4.C31H40N6O4.C29H34N6O3.C26H31N7O2/c1-6-36-24(12-19-8-10-26(41-4)35-29(19)36)30-34-22-11-21(31(39)37-17-20-7-9-23(37)27(20)33)13-25(40-3)28(22)38(30)16-18-14-32(2,15-18)42-5;1-6-37-24(10-19-7-8-26(41-4)35-28(19)37)29-34-23-9-20(30(39)36-16-21(32)12-22(33)17-36)11-25(40-3)27(23)38(29)15-18-13-31(2,14-18)42-5;1-6-36-24(13-20-9-10-26(40-4)34-28(20)36)29-33-23-12-21(30(38)35-11-7-8-22(32)18-35)14-25(39-3)27(23)37(29)17-19-15-31(2,16-19)41-5;1-4-33-23(11-16-6-5-9-31-27(16)33)28-32-21-10-18(29(36)34-15-17-7-8-22(34)25(17)30)12-24(38-3)26(21)35(28)19-13-20(14-19)37-2;1-15-28-12-18-10-21(33(24(18)29-15)13-16-6-7-16)25-30-20-9-17(11-22(35-3)23(20)31(25)2)26(34)32-8-4-5-19(27)14-32/h8,10-13,18,20,23,27H,6-7,9,14-17,33H2,1-5H3;7-11,18,21-22H,6,12-17,33H2,1-5H3;9-10,12-14,19,22H,6-8,11,15-18,32H2,1-5H3;5-6,9-12,17,19-20,22,25H,4,7-8,13-15,30H2,1-3H3;9-12,16,19H,4-8,13-14,27H2,1-3H3/t18?,20-,23-,27-,32?;18?,21-,22-,31?;19?,22-,31?;17-,19?,20?,22-,25-;19-/m11111/s1
InChIKeyVIHUCYVKLHGJQQ-XCEQLNDASA-N
XLogP20.62
TPSA533.50 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds35
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002700.31
LogP ≤ 520.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Analyze [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone
CID 145330046
[(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329940
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone
CID 145329977
[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230157
[3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]azetidin-1-yl]-pyridin-4-ylmethanone
CID 166017668
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 166017472
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(azetidin-3-yl)-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017293
[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2,3-difluorophenyl)methanone
CID 166017600
[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-chloropyrimidin-4-yl)methanone
CID 168859484
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]benzimidazol-5-yl]methanone
CID 166017660
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
CID 166017616

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone (CID 161306481) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](N)C4)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H](N)C[C@@H](F)C4)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C2CC(OC)C2)cc2cccnc21.CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2CC2CC(C)(OC)C2)cc2ccc(OC)nc21.COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4cnc(C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?
The InChIKey is VIHUCYVKLHGJQQ-XCEQLNDASA-N. The full InChI is InChI=1S/C32H40N6O4.C31H39FN6O4.C31H40N6O4.C29H34N6O3.C26H31N7O2/c1-6-36-24(12-19-8-10-26(41-4)35-29(19)36)30-34-22-11-21(31(39)37-17-20-7-9-23(37)27(20)33)13-25(40-3)28(22)38(30)16-18-14-32(2,15-18)42-5;1-6-37-24(10-19-7-8-26(41-4)35-28(19)37)29-34-23-9-20(30(39)36-16-21(32)12-22(33)17-36)11-25(40-3)27(23)38(29)15-18-13-31(2,14-18)42-5;1-6-36-24(13-20-9-10-26(40-4)34-28(20)36)29-33-23-12-21(30(38)35-11-7-8-22(32)18-35)14-25(39-3)27(23)37(29)17-19-15-31(2,16-19)41-5;1-4-33-23(11-16-6-5-9-31-27(16)33)28-32-21-10-18(29(36)34-15-17-7-8-22(34)25(17)30)12-24(38-3)26(21)35(28)19-13-20(14-19)37-2;1-15-28-12-18-10-21(33(24(18)29-15)13-16-6-7-16)25-30-20-9-17(11-22(35-3)23(20)31(25)2)26(34)32-8-4-5-19(27)14-32/h8,10-13,18,20,23,27H,6-7,9,14-17,33H2,1-5H3;7-11,18,21-22H,6,12-17,33H2,1-5H3;9-10,12-14,19,22H,6-8,11,15-18,32H2,1-5H3;5-6,9-12,17,19-20,22,25H,4,7-8,13-15,30H2,1-3H3;9-12,16,19H,4-8,13-14,27H2,1-3H3/t18?,20-,23-,27-,32?;18?,21-,22-,31?;19?,22-,31?;17-,19?,20?,22-,25-;19-/m11111/s1.
What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone?
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone has a molecular weight of 2700.31 g/mol, XLogP of 20.62, 35 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-5-yl]methanone;[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 161306481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).