2-[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]-3-fluoro-1H-pyridin-4-one

C32H32FN7O3 — CID 166493274

IUPAC2-[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]-3-fluoro-1H-pyridin-4-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5[nH]ccc(=O)c5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H32FN7O3/c1-38-29-21(11-19(13-25(29)43-2)32(42)40-15-18-6-8-22(40)27(18)34)37-31(38)23-12-17-5-7-20(28-26(33)24(41)9-10-35-28)36-30(17)39(23)14-16-3-4-16/h5,7,9-13,16,18,22,27H,3-4,6,8,14-15,34H2,1-2H3,(H,35,41)/t18?,22?,27-/m1/s1
InChIKeyCDXRAXIUQYECEJ-AXBFEPISSA-N
MW581.65 g/mol
LogP4.06
Rot. Bonds6

About 2-[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]-3-fluoro-1H-pyridin-4-one

2-[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]-3-fluoro-1H-pyridin-4-one (PubChem CID 166493274) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[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]-3-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[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]-3-fluoro-1H-pyridin-4-one
PubChem CID166493274
Molecular FormulaC32H32FN7O3
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name2-[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]-3-fluoro-1H-pyridin-4-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5[nH]ccc(=O)c5F)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H32FN7O3/c1-38-29-21(11-19(13-25(29)43-2)32(42)40-15-18-6-8-22(40)27(18)34)37-31(38)23-12-17-5-7-20(28-26(33)24(41)9-10-35-28)36-30(17)39(23)14-16-3-4-16/h5,7,9-13,16,18,22,27H,3-4,6,8,14-15,34H2,1-2H3,(H,35,41)/t18?,22?,27-/m1/s1
InChIKeyCDXRAXIUQYECEJ-AXBFEPISSA-N
XLogP4.06
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[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]-3-fluoro-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-3-fluoro-1H-pyridin-4-one?
The IUPAC name of 2-[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]-3-fluoro-1H-pyridin-4-one (CID 166493274) is 2-[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]-3-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 2-[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]-3-fluoro-1H-pyridin-4-one?
The canonical SMILES for 2-[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]-3-fluoro-1H-pyridin-4-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5[nH]ccc(=O)c5F)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[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]-3-fluoro-1H-pyridin-4-one?
The InChIKey is CDXRAXIUQYECEJ-AXBFEPISSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-38-29-21(11-19(13-25(29)43-2)32(42)40-15-18-6-8-22(40)27(18)34)37-31(38)23-12-17-5-7-20(28-26(33)24(41)9-10-35-28)36-30(17)39(23)14-16-3-4-16/h5,7,9-13,16,18,22,27H,3-4,6,8,14-15,34H2,1-2H3,(H,35,41)/t18?,22?,27-/m1/s1.
What are the key properties of 2-[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]-3-fluoro-1H-pyridin-4-one?
2-[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]-3-fluoro-1H-pyridin-4-one has a molecular weight of 581.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-3-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 166493274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).