3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid

C34H32F2N6O4 — CID 166493292

IUPAC3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(F)c(C(=O)O)c5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H32F2N6O4/c1-40-30-23(11-19(13-26(30)46-2)33(43)42-15-18-6-10-24(42)29(18)37)39-32(40)25-12-17-5-9-22(38-31(17)41(25)14-16-3-4-16)20-7-8-21(35)27(28(20)36)34(44)45/h5,7-9,11-13,16,18,24,29H,3-4,6,10,14-15,37H2,1-2H3,(H,44,45)/t18-,24-,29-/m1/s1
InChIKeyUNEIAEKVSGNXOY-QIYJARMZSA-N
MW626.66 g/mol
LogP5.21
Rot. Bonds7

About 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid

3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid (PubChem CID 166493292) has the molecular formula C34H32F2N6O4 and a molecular weight of 626.66 g/mol. Its IUPAC name is 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid
PubChem CID166493292
Molecular FormulaC34H32F2N6O4
Molecular Weight626.66 g/mol
Exact Mass626.25
IUPAC Name3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(F)c(C(=O)O)c5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H32F2N6O4/c1-40-30-23(11-19(13-26(30)46-2)33(43)42-15-18-6-10-24(42)29(18)37)39-32(40)25-12-17-5-9-22(38-31(17)41(25)14-16-3-4-16)20-7-8-21(35)27(28(20)36)34(44)45/h5,7-9,11-13,16,18,24,29H,3-4,6,10,14-15,37H2,1-2H3,(H,44,45)/t18-,24-,29-/m1/s1
InChIKeyUNEIAEKVSGNXOY-QIYJARMZSA-N
XLogP5.21
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid with MolForge

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Related Compounds

Gsk484
CID 86340175
[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702847
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702852
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702937
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122702951
17-[5-[(1S,4R,5R)-4-amino-3,3-dideuterio-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,16,22-triazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 166625748
(5R)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166630340
5-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carbonitrile
CID 130366798
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 130366883
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481925
US11833156, Example 9
CID 138490946
US11833156, Example 15
CID 138490977

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid?
The IUPAC name of 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid (CID 166493292) is 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(F)c(C(=O)O)c5F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid?
The InChIKey is UNEIAEKVSGNXOY-QIYJARMZSA-N. The full InChI is InChI=1S/C34H32F2N6O4/c1-40-30-23(11-19(13-26(30)46-2)33(43)42-15-18-6-10-24(42)29(18)37)39-32(40)25-12-17-5-9-22(38-31(17)41(25)14-16-3-4-16)20-7-8-21(35)27(28(20)36)34(44)45/h5,7-9,11-13,16,18,24,29H,3-4,6,10,14-15,37H2,1-2H3,(H,44,45)/t18-,24-,29-/m1/s1.
What are the key properties of 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid?
3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid has a molecular weight of 626.66 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 166493292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).