5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide

C29H33F2N3O4 — CID 123974097

About 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide

5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 123974097) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
• PubChem CID: 123974097
• Molecular Formula: C29H33F2N3O4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.24
• IUPAC Name: 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
• SMILES: COC1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3C(C)C)n2)CC(C)C1(O)CO
• InChI: InChI=1S/C29H33F2N3O4/c1-16(2)19-6-5-7-21(30)26(19)27-22(31)8-9-23(33-27)28(36)34-24-14-32-11-10-20(24)18-12-17(3)29(37,15-35)25(13-18)38-4/h5-11,14,16-18,25,35,37H,12-13,15H2,1-4H3,(H,34,36)
• InChIKey: RQDQEVNTYUPJDN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?

The IUPAC name of 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide (CID 123974097) is 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?

The canonical SMILES for 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is COC1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3C(C)C)n2)CC(C)C1(O)CO.

What is the InChIKey of 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?

The InChIKey is RQDQEVNTYUPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-16(2)19-6-5-7-21(30)26(19)27-22(31)8-9-23(33-27)28(36)34-24-14-32-11-10-20(24)18-12-17(3)29(37,15-35)25(13-18)38-4/h5-11,14,16-18,25,35,37H,12-13,15H2,1-4H3,(H,34,36).

What are the key properties of 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide?

5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-6-(2-fluoro-6-propan-2-ylphenyl)-N-[4-[4-hydroxy-4-(hydroxymethyl)-3-methoxy-5-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 123974097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).