3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

C31H39FN4O3 — CID 167205092

About 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 167205092) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 167205092
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
• SMILES: Cc1cncc2c1c(CC1CCN(CC3CC(C(=O)O)C3)CC1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
• InChI: InChI=1S/C31H39FN4O3/c1-19(2)34(4)30(37)26-14-25(32)5-6-27(26)36-18-24(29-20(3)15-33-16-28(29)36)11-21-7-9-35(10-8-21)17-22-12-23(13-22)31(38)39/h5-6,14-16,18-19,21-23H,7-13,17H2,1-4H3,(H,38,39)
• InChIKey: LQGDXMYAISPMGC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 167205092) is 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is Cc1cncc2c1c(CC1CCN(CC3CC(C(=O)O)C3)CC1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.

What is the InChIKey of 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?

The InChIKey is LQGDXMYAISPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-19(2)34(4)30(37)26-14-25(32)5-6-27(26)36-18-24(29-20(3)15-33-16-28(29)36)11-21-7-9-35(10-8-21)17-22-12-23(13-22)31(38)39/h5-6,14-16,18-19,21-23H,7-13,17H2,1-4H3,(H,38,39).

What are the key properties of 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid?

3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 534.68 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167205092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).