[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C32H30F2N6O2 — CID 166493262

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccc(-c4cc(F)c(O)c(F)c4)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc21
InChIInChI=1S/C32H30F2N6O2/c1-38-25-8-5-18(32(42)40-15-19-6-9-26(40)28(19)35)12-24(25)37-31(38)27-13-17-4-7-23(20-10-21(33)29(41)22(34)11-20)36-30(17)39(27)14-16-2-3-16/h4-5,7-8,10-13,16,19,26,28,41H,2-3,6,9,14-15,35H2,1H3/t19?,26?,28-/m1/s1
InChIKeyZXEGHRKMLWECLR-XUMYZKKMSA-N
MW568.63 g/mol
LogP5.21
Rot. Bonds5

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493262) has the molecular formula C32H30F2N6O2 and a molecular weight of 568.63 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493262
Molecular FormulaC32H30F2N6O2
Molecular Weight568.63 g/mol
Exact Mass568.24
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(-c2cc3ccc(-c4cc(F)c(O)c(F)c4)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc21
InChIInChI=1S/C32H30F2N6O2/c1-38-25-8-5-18(32(42)40-15-19-6-9-26(40)28(19)35)12-24(25)37-31(38)27-13-17-4-7-23(20-10-21(33)29(41)22(34)11-20)36-30(17)39(27)14-16-2-3-16/h4-5,7-8,10-13,16,19,26,28,41H,2-3,6,9,14-15,35H2,1H3/t19?,26?,28-/m1/s1
InChIKeyZXEGHRKMLWECLR-XUMYZKKMSA-N
XLogP5.21
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
CID 166493221
5-(2-{5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-2,4-difluorophenol
CID 166493271
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-3-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493289
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
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
CID 166493303
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[3-hydroxy-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493349
(E)-3-[4-[2-[5-[(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-fluorophenyl]prop-2-enamide
CID 166493387
5-[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-fluorobenzoic acid
CID 166493392
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,4-difluoro-5-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493394
3-(2-{5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl}-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-2-fluorophenol
CID 166493422
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[2-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493441
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxy-5-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493443

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 166493262) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is Cn1c(-c2cc3ccc(-c4cc(F)c(O)c(F)c4)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc21.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is ZXEGHRKMLWECLR-XUMYZKKMSA-N. The full InChI is InChI=1S/C32H30F2N6O2/c1-38-25-8-5-18(32(42)40-15-19-6-9-26(40)28(19)35)12-24(25)37-31(38)27-13-17-4-7-23(20-10-21(33)29(41)22(34)11-20)36-30(17)39(27)14-16-2-3-16/h4-5,7-8,10-13,16,19,26,28,41H,2-3,6,9,14-15,35H2,1H3/t19?,26?,28-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 568.63 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3,5-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).