N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

C25H22Cl2F3N5O4S — CID 152662994

About N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide

N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (PubChem CID 152662994) has the molecular formula C25H22Cl2F3N5O4S and a molecular weight of 616.45 g/mol. Its IUPAC name is N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
• PubChem CID: 152662994
• Molecular Formula: C25H22Cl2F3N5O4S
• Molecular Weight: 616.45 g/mol
• Exact Mass: 615.07
• IUPAC Name: N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
• SMILES: COC1(C(F)(F)F)CN(C(=O)c2cc(Cl)cc(C)c2NC(=O)c2cc(OC3CSC3)nn2-c2ncccc2Cl)C1
• InChI: InChI=1S/C25H22Cl2F3N5O4S/c1-13-6-14(26)7-16(23(37)34-11-24(12-34,38-2)25(28,29)30)20(13)32-22(36)18-8-19(39-15-9-40-10-15)33-35(18)21-17(27)4-3-5-31-21/h3-8,15H,9-12H2,1-2H3,(H,32,36)
• InChIKey: ZJXZNHOYGZSREY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide (CID 152662994) is N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is COC1(C(F)(F)F)CN(C(=O)c2cc(Cl)cc(C)c2NC(=O)c2cc(OC3CSC3)nn2-c2ncccc2Cl)C1.

What is the InChIKey of N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

The InChIKey is ZJXZNHOYGZSREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O4S/c1-13-6-14(26)7-16(23(37)34-11-24(12-34,38-2)25(28,29)30)20(13)32-22(36)18-8-19(39-15-9-40-10-15)33-35(18)21-17(27)4-3-5-31-21/h3-8,15H,9-12H2,1-2H3,(H,32,36).

What are the key properties of N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide?

N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide has a molecular weight of 616.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide is sourced from PubChem (CID 152662994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).