1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide

C25H20ClF3N6O4 — CID 139371103

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide (PubChem CID 139371103) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide
• PubChem CID: 139371103
• Molecular Formula: C25H20ClF3N6O4
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.12
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(=O)c1cc(OC2(C(F)(F)F)COC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H20ClF3N6O4/c1-13-7-14(10-30)8-16(22(36)32-15-4-5-15)20(13)33-23(37)18-9-19(39-24(11-38-12-24)25(27,28)29)34-35(18)21-17(26)3-2-6-31-21/h2-3,6-9,15H,4-5,11-12H2,1H3,(H,32,36)(H,33,37)
• InChIKey: LZDVTDVJMOBFKP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide (CID 139371103) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(=O)c1cc(OC2(C(F)(F)F)COC2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide?

The InChIKey is LZDVTDVJMOBFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O4/c1-13-7-14(10-30)8-16(22(36)32-15-4-5-15)20(13)33-23(37)18-9-19(39-24(11-38-12-24)25(27,28)29)34-35(18)21-17(26)3-2-6-31-21/h2-3,6-9,15H,4-5,11-12H2,1H3,(H,32,36)(H,33,37).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide has a molecular weight of 560.92 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[3-(trifluoromethyl)oxetan-3-yl]oxypyrazole-5-carboxamide is sourced from PubChem (CID 139371103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).