[3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid

C31H38FN5O3 — CID 134347785

About [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid

[3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid (PubChem CID 134347785) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid
• PubChem CID: 134347785
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CC3CN(CC4CC(NC(=O)O)C4)CC3C2)c2ccncc21
• InChI: InChI=1S/C31H38FN5O3/c1-18(2)35(3)30(38)26-12-23(32)4-5-28(26)37-17-27(25-6-7-33-13-29(25)37)20-10-21-15-36(16-22(21)11-20)14-19-8-24(9-19)34-31(39)40/h4-7,12-13,17-22,24,34H,8-11,14-16H2,1-3H3,(H,39,40)
• InChIKey: WYHLINXADQJOEL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid?

The IUPAC name of [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid (CID 134347785) is [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CC3CN(CC4CC(NC(=O)O)C4)CC3C2)c2ccncc21.

What is the InChIKey of [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid?

The InChIKey is WYHLINXADQJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-18(2)35(3)30(38)26-12-23(32)4-5-28(26)37-17-27(25-6-7-33-13-29(25)37)20-10-21-15-36(16-22(21)11-20)14-19-8-24(9-19)34-31(39)40/h4-7,12-13,17-22,24,34H,8-11,14-16H2,1-3H3,(H,39,40).

What are the key properties of [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid?

[3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid has a molecular weight of 547.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 134347785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).