4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C28H34FN3O6 — CID 163395304

About 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395304) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 163395304
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cnccc1C(=O)NCC1(C)CCC1
• InChI: InChI=1S/C28H34FN3O6/c1-27(8-4-9-27)16-31-24(33)18-7-12-30-15-21(18)32-25(34)19-13-23(20(29)14-22(19)37-3)38-17-5-10-28(2,11-6-17)26(35)36/h7,12-15,17H,4-6,8-11,16H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)
• InChIKey: PYLVUKOLOBGMHF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 163395304) is 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)Nc1cnccc1C(=O)NCC1(C)CCC1.

What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is PYLVUKOLOBGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-27(8-4-9-27)16-31-24(33)18-7-12-30-15-21(18)32-25(34)19-13-23(20(29)14-22(19)37-3)38-17-5-10-28(2,11-6-17)26(35)36/h7,12-15,17H,4-6,8-11,16H2,1-3H3,(H,31,33)(H,32,34)(H,35,36).

What are the key properties of 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 527.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).