4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide

C29H32FN3O3S — CID 88906021

About 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide

4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide (PubChem CID 88906021) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide
• PubChem CID: 88906021
• Molecular Formula: C29H32FN3O3S
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.21
• IUPAC Name: 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide
• SMILES: Cc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C=O)s2)cnc1NC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H32FN3O3S/c1-17(2)33(29(36)21-7-5-18(3)6-8-21)24-14-25(37-26(24)16-34)22-13-19(4)27(31-15-22)32-28(35)20-9-11-23(30)12-10-20/h9-18,21H,5-8H2,1-4H3,(H,31,32,35)
• InChIKey: HADZJZRXDKCICJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide?

The IUPAC name of 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide (CID 88906021) is 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide?

The canonical SMILES for 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide is Cc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C=O)s2)cnc1NC(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide?

The InChIKey is HADZJZRXDKCICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-17(2)33(29(36)21-7-5-18(3)6-8-21)24-14-25(37-26(24)16-34)22-13-19(4)27(31-15-22)32-28(35)20-9-11-23(30)12-10-20/h9-18,21H,5-8H2,1-4H3,(H,31,32,35).

What are the key properties of 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide?

4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 521.66 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 88906021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).