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

C33H34FN7O3 — CID 166493287

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc(CO)c(F)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H34FN7O3/c1-39-30-24(10-20(12-28(30)44-2)33(43)41-15-19-6-8-26(41)29(19)35)38-32(39)27-11-18-5-7-23(21-9-22(34)25(16-42)36-13-21)37-31(18)40(27)14-17-3-4-17/h5,7,9-13,17,19,26,29,42H,3-4,6,8,14-16,35H2,1-2H3/t19?,26?,29-/m1/s1
InChIKeyKZCHCFMIUFMOAD-JAEXGXQOSA-N
MW595.68 g/mol
LogP4.26
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493287) has the molecular formula C33H34FN7O3 and a molecular weight of 595.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493287
Molecular FormulaC33H34FN7O3
Molecular Weight595.68 g/mol
Exact Mass595.27
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc(CO)c(F)c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H34FN7O3/c1-39-30-24(10-20(12-28(30)44-2)33(43)41-15-19-6-8-26(41)29(19)35)38-32(39)27-11-18-5-7-23(21-9-22(34)25(16-42)36-13-21)37-31(18)40(27)14-17-3-4-17/h5,7,9-13,17,19,26,29,42H,3-4,6,8,14-16,35H2,1-2H3/t19?,26?,29-/m1/s1
InChIKeyKZCHCFMIUFMOAD-JAEXGXQOSA-N
XLogP4.26
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493287) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnc(CO)c(F)c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is KZCHCFMIUFMOAD-JAEXGXQOSA-N. The full InChI is InChI=1S/C33H34FN7O3/c1-39-30-24(10-20(12-28(30)44-2)33(43)41-15-19-6-8-26(41)29(19)35)38-32(39)27-11-18-5-7-23(21-9-22(34)25(16-42)36-13-21)37-31(18)40(27)14-17-3-4-17/h5,7,9-13,17,19,26,29,42H,3-4,6,8,14-16,35H2,1-2H3/t19?,26?,29-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 595.68 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).