5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one

C35H34FN7O3 — CID 167257237

About 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one

5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one (PubChem CID 167257237) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one
• PubChem CID: 167257237
• Molecular Formula: C35H34FN7O3
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.27
• IUPAC Name: 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CNC6=O)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H34FN7O3/c1-41-31-25(11-21(13-28(31)46-2)35(45)43-16-19-6-8-26(43)30(19)37)40-33(41)27-12-18-5-7-24(39-32(18)42(27)15-17-3-4-17)20-9-22-14-38-34(44)29(22)23(36)10-20/h5,7,9-13,17,19,26,30H,3-4,6,8,14-16,37H2,1-2H3,(H,38,44)
• InChIKey: YZWVQDBVGQQUMJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one (CID 167257237) is 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CNC6=O)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one?

The InChIKey is YZWVQDBVGQQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-41-31-25(11-21(13-28(31)46-2)35(45)43-16-19-6-8-26(43)30(19)37)40-33(41)27-12-18-5-7-24(39-32(18)42(27)15-17-3-4-17)20-9-22-14-38-34(44)29(22)23(36)10-20/h5,7,9-13,17,19,26,30H,3-4,6,8,14-16,37H2,1-2H3,(H,38,44).

What are the key properties of 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one?

5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one has a molecular weight of 619.70 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(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]-7-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167257237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).