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

C33H33FN6O3 — CID 166493422

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(O)c5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN6O3/c1-38-30-23(12-20(14-27(30)43-2)33(42)40-16-19-9-11-24(40)29(19)35)37-32(38)25-13-18-8-10-22(21-4-3-5-26(41)28(21)34)36-31(18)39(25)15-17-6-7-17/h3-5,8,10,12-14,17,19,24,29,41H,6-7,9,11,15-16,35H2,1-2H3/t19?,24?,29-/m1/s1
InChIKeyZANMCXUVQQBPMY-GOJCXORZSA-N
MW580.66 g/mol
LogP5.08
Rot. Bonds6

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

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493422) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493422
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(O)c5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN6O3/c1-38-30-23(12-20(14-27(30)43-2)33(42)40-16-19-9-11-24(40)29(19)35)37-32(38)25-13-18-8-10-22(21-4-3-5-26(41)28(21)34)36-31(18)39(25)15-17-6-7-17/h3-5,8,10,12-14,17,19,24,29,41H,6-7,9,11,15-16,35H2,1-2H3/t19?,24?,29-/m1/s1
InChIKeyZANMCXUVQQBPMY-GOJCXORZSA-N
XLogP5.08
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 142541487
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
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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
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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493422) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(O)c5F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is ZANMCXUVQQBPMY-GOJCXORZSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-38-30-23(12-20(14-27(30)43-2)33(42)40-16-19-9-11-24(40)29(19)35)37-32(38)25-13-18-8-10-22(21-4-3-5-26(41)28(21)34)36-31(18)39(25)15-17-6-7-17/h3-5,8,10,12-14,17,19,24,29,41H,6-7,9,11,15-16,35H2,1-2H3/t19?,24?,29-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 580.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).