5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide

C29H37FN4O2 — CID 134347731

About 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide

5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 134347731) has the molecular formula C29H37FN4O2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 134347731
• Molecular Formula: C29H37FN4O2
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.29
• IUPAC Name: 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCC(N3CC[C@H](CO)C3)CC2)c2ccncc21
• InChI: InChI=1S/C29H37FN4O2/c1-19(2)32(3)29(36)25-14-22(30)6-9-27(25)34-17-26(24-10-12-31-15-28(24)34)21-4-7-23(8-5-21)33-13-11-20(16-33)18-35/h6,9-10,12,14-15,17,19-21,23,35H,4-5,7-8,11,13,16,18H2,1-3H3/t20-,21?,23?/m0/s1
• InChIKey: ZHWUUJACAXORIK-ZJOBEGKPSA-N
• XLogP: 4.99
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (CID 134347731) is 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCC(N3CC[C@H](CO)C3)CC2)c2ccncc21.

What is the InChIKey of 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The InChIKey is ZHWUUJACAXORIK-ZJOBEGKPSA-N. The full InChI is InChI=1S/C29H37FN4O2/c1-19(2)32(3)29(36)25-14-22(30)6-9-27(25)34-17-26(24-10-12-31-15-28(24)34)21-4-7-23(8-5-21)33-13-11-20(16-33)18-35/h6,9-10,12,14-15,17,19-21,23,35H,4-5,7-8,11,13,16,18H2,1-3H3/t20-,21?,23?/m0/s1.

What are the key properties of 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 492.64 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 134347731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).