N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide

C26H27ClF2N4O4 — CID 170425482

About N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide

N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide (PubChem CID 170425482) has the molecular formula C26H27ClF2N4O4 and a molecular weight of 532.98 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide
• PubChem CID: 170425482
• Molecular Formula: C26H27ClF2N4O4
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide
• SMILES: COCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2cc(Cl)cnc2C)cc1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H27ClF2N4O4/c1-15-20(11-18(27)12-30-15)16-3-5-19(6-4-16)31-25(35)23(17-7-9-26(28,29)10-8-17)32-24(34)21-13-37-33-22(21)14-36-2/h3-6,11-13,17,23H,7-10,14H2,1-2H3,(H,31,35)(H,32,34)
• InChIKey: WLPPOLMPNJGIIE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide (CID 170425482) is N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide is COCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2cc(Cl)cnc2C)cc1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide?

The InChIKey is WLPPOLMPNJGIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4/c1-15-20(11-18(27)12-30-15)16-3-5-19(6-4-16)31-25(35)23(17-7-9-26(28,29)10-8-17)32-24(34)21-13-37-33-22(21)14-36-2/h3-6,11-13,17,23H,7-10,14H2,1-2H3,(H,31,35)(H,32,34).

What are the key properties of N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide?

N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 532.98 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170425482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).