[(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

C28H31FN6O2 — CID 166493303

IUPAC[(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
SMILESCC(O)c1ccc2cc(-c3nc4cc(C(=O)N5CC6CCC5[C@@H]6N)cc(F)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C28H31FN6O2/c1-14(36)20-7-5-16-11-23(34(26(16)31-20)12-15-3-4-15)27-32-21-10-18(9-19(29)25(21)33(27)2)28(37)35-13-17-6-8-22(35)24(17)30/h5,7,9-11,14-15,17,22,24,36H,3-4,6,8,12-13,30H2,1-2H3/t14?,17?,22?,24-/m1/s1
InChIKeyFPNFSVRIZWWBKZ-ZVMSRRLHSA-N
MW502.59 g/mol
LogP3.75
Rot. Bonds5

About [(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

[(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 (PubChem CID 166493303) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166493303
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name[(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
SMILESCC(O)c1ccc2cc(-c3nc4cc(C(=O)N5CC6CCC5[C@@H]6N)cc(F)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C28H31FN6O2/c1-14(36)20-7-5-16-11-23(34(26(16)31-20)12-15-3-4-15)27-32-21-10-18(9-19(29)25(21)33(27)2)28(37)35-13-17-6-8-22(35)24(17)30/h5,7,9-11,14-15,17,22,24,36H,3-4,6,8,12-13,30H2,1-2H3/t14?,17?,22?,24-/m1/s1
InChIKeyFPNFSVRIZWWBKZ-ZVMSRRLHSA-N
XLogP3.75
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(O)c1ccc2cc(-c3nc4cc(C(=O)N5CC6CCC5[C@@H]6N)cc(F)c4n3C)n(CC3CC3)c2n1.
What is the InChIKey of [(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?
The InChIKey is FPNFSVRIZWWBKZ-ZVMSRRLHSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-14(36)20-7-5-16-11-23(34(26(16)31-20)12-15-3-4-15)27-32-21-10-18(9-19(29)25(21)33(27)2)28(37)35-13-17-6-8-22(35)24(17)30/h5,7,9-11,14-15,17,22,24,36H,3-4,6,8,12-13,30H2,1-2H3/t14?,17?,22?,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 502.59 g/mol, XLogP of 3.75, 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-(1-hydroxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).