1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

C49H52F6N14O2 — CID 145330064

IUPAC1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc3c(c2)nc(-c2cc4cccnc4n2CC(F)(F)F)n3C)CC[C@H]1CCN.Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21
InChIInChI=1S/C25H28F3N7O.C24H24F3N7O/c1-15-13-34(9-6-16(15)5-7-29)24(36)18-10-19-22(31-12-18)33(2)23(32-19)20-11-17-4-3-8-30-21(17)35(20)14-25(26,27)28;1-32-21-17(9-16(11-30-21)23(35)33-8-5-14-4-7-28-18(14)12-33)31-22(32)19-10-15-3-2-6-29-20(15)34(19)13-24(25,26)27/h3-4,8,10-12,15-16H,5-7,9,13-14,29H2,1-2H3;2-3,6,9-11,14,18,28H,4-5,7-8,12-13H2,1H3/t15-,16+;/m0./s1
InChIKeyISCPKLSZXQIZPA-IDVLALEDSA-N
MW983.04 g/mol
LogP7.37
Rot. Bonds8

About 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone

1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 145330064) has the molecular formula C49H52F6N14O2 and a molecular weight of 983.04 g/mol. Its IUPAC name is 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID145330064
Molecular FormulaC49H52F6N14O2
Molecular Weight983.04 g/mol
Exact Mass982.43
IUPAC Name1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc3c(c2)nc(-c2cc4cccnc4n2CC(F)(F)F)n3C)CC[C@H]1CCN.Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21
InChIInChI=1S/C25H28F3N7O.C24H24F3N7O/c1-15-13-34(9-6-16(15)5-7-29)24(36)18-10-19-22(31-12-18)33(2)23(32-19)20-11-17-4-3-8-30-21(17)35(20)14-25(26,27)28;1-32-21-17(9-16(11-30-21)23(35)33-8-5-14-4-7-28-18(14)12-33)31-22(32)19-10-15-3-2-6-29-20(15)34(19)13-24(25,26)27/h3-4,8,10-12,15-16H,5-7,9,13-14,29H2,1-2H3;2-3,6,9-11,14,18,28H,4-5,7-8,12-13H2,1H3/t15-,16+;/m0./s1
InChIKeyISCPKLSZXQIZPA-IDVLALEDSA-N
XLogP7.37
TPSA175.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.04
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone (CID 145330064) is 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is C[C@H]1CN(C(=O)c2cnc3c(c2)nc(-c2cc4cccnc4n2CC(F)(F)F)n3C)CC[C@H]1CCN.Cn1c(-c2cc3cccnc3n2CC(F)(F)F)nc2cc(C(=O)N3CCC4CCNC4C3)cnc21.
What is the InChIKey of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is ISCPKLSZXQIZPA-IDVLALEDSA-N. The full InChI is InChI=1S/C25H28F3N7O.C24H24F3N7O/c1-15-13-34(9-6-16(15)5-7-29)24(36)18-10-19-22(31-12-18)33(2)23(32-19)20-11-17-4-3-8-30-21(17)35(20)14-25(26,27)28;1-32-21-17(9-16(11-30-21)23(35)33-8-5-14-4-7-28-18(14)12-33)31-22(32)19-10-15-3-2-6-29-20(15)34(19)13-24(25,26)27/h3-4,8,10-12,15-16H,5-7,9,13-14,29H2,1-2H3;2-3,6,9-11,14,18,28H,4-5,7-8,12-13H2,1H3/t15-,16+;/m0./s1.
What are the key properties of 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone?
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 983.04 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 145330064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).