6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

C34H32FN7O2 — CID 166494557

IUPAC6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c21
InChIInChI=1S/C34H32FN7O2/c1-40-30-24(35)11-22(34(44)42-16-21-7-9-27(42)29(21)36)12-26(30)39-32(40)28-13-19-6-8-25(38-31(19)41(28)15-17-2-3-17)18-4-5-20-14-37-33(43)23(20)10-18/h4-6,8,10-13,17,21,27,29H,2-3,7,9,14-16,36H2,1H3,(H,37,43)/t21?,27?,29-/m1/s1
InChIKeyYEZIKOUBBHSWCS-CDHPUSFOSA-N
MW589.68 g/mol
LogP4.61
Rot. Bonds5

About 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 166494557) has the molecular formula C34H32FN7O2 and a molecular weight of 589.68 g/mol. Its IUPAC name is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID166494557
Molecular FormulaC34H32FN7O2
Molecular Weight589.68 g/mol
Exact Mass589.26
IUPAC Name6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c21
InChIInChI=1S/C34H32FN7O2/c1-40-30-24(35)11-22(34(44)42-16-21-7-9-27(42)29(21)36)12-26(30)39-32(40)28-13-19-6-8-25(38-31(19)41(28)15-17-2-3-17)18-4-5-20-14-37-33(43)23(20)10-18/h4-6,8,10-13,17,21,27,29H,2-3,7,9,14-16,36H2,1H3,(H,37,43)/t21?,27?,29-/m1/s1
InChIKeyYEZIKOUBBHSWCS-CDHPUSFOSA-N
XLogP4.61
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (CID 166494557) is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is Cn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c21.
What is the InChIKey of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is YEZIKOUBBHSWCS-CDHPUSFOSA-N. The full InChI is InChI=1S/C34H32FN7O2/c1-40-30-24(35)11-22(34(44)42-16-21-7-9-27(42)29(21)36)12-26(30)39-32(40)28-13-19-6-8-25(38-31(19)41(28)15-17-2-3-17)18-4-5-20-14-37-33(43)23(20)10-18/h4-6,8,10-13,17,21,27,29H,2-3,7,9,14-16,36H2,1H3,(H,37,43)/t21?,27?,29-/m1/s1.
What are the key properties of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 589.68 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166494557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).