3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C31H40FN5O3 — CID 147902809

About 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 147902809) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 g/mol. Its IUPAC name is 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 147902809
• Molecular Formula: C31H40FN5O3
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.31
• IUPAC Name: 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
• InChI: InChI=1S/C31H40FN5O3/c1-21(2)34-30(38)22-9-11-26(12-10-22)37-27-19-29(40-16-15-36-13-4-3-5-14-36)33-20-24(27)18-28(37)35-31(39)23-7-6-8-25(32)17-23/h6-8,17,19-22,26H,3-5,9-16,18H2,1-2H3,(H,34,38)/b35-28+
• InChIKey: IEPHQDBGSMYWSA-AWQADKOQSA-N
• XLogP: 4.77
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 147902809) is 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.

What is the InChIKey of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is IEPHQDBGSMYWSA-AWQADKOQSA-N. The full InChI is InChI=1S/C31H40FN5O3/c1-21(2)34-30(38)22-9-11-26(12-10-22)37-27-19-29(40-16-15-36-13-4-3-5-14-36)33-20-24(27)18-28(37)35-31(39)23-7-6-8-25(32)17-23/h6-8,17,19-22,26H,3-5,9-16,18H2,1-2H3,(H,34,38)/b35-28+.

What are the key properties of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 549.69 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 147902809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).