4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide

C25H20ClF3N6O2 — CID 71238239

About 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide

4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide (PubChem CID 71238239) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
• PubChem CID: 71238239
• Molecular Formula: C25H20ClF3N6O2
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.13
• IUPAC Name: 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide
• SMILES: CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccnc1)c1ccc(NC(=O)c2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C25H20ClF3N6O2/c1-15(17-7-10-21(31-13-17)32-23(36)16-5-8-18(26)9-6-16)24(37)34(2)22-12-20(25(27,28)29)33-35(22)19-4-3-11-30-14-19/h3-15H,1-2H3,(H,31,32,36)
• InChIKey: HSBZQYXVZJXQFA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide?

The IUPAC name of 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide (CID 71238239) is 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide is CC(C(=O)N(C)c1cc(C(F)(F)F)nn1-c1cccnc1)c1ccc(NC(=O)c2ccc(Cl)cc2)nc1.

What is the InChIKey of 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide?

The InChIKey is HSBZQYXVZJXQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c1-15(17-7-10-21(31-13-17)32-23(36)16-5-8-18(26)9-6-16)24(37)34(2)22-12-20(25(27,28)29)33-35(22)19-4-3-11-30-14-19/h3-15H,1-2H3,(H,31,32,36).

What are the key properties of 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide?

4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide has a molecular weight of 528.92 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[1-[methyl-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]-1-oxopropan-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 71238239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).