N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C31H29ClN8O2 — CID 155101599

About N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101599) has the molecular formula C31H29ClN8O2 and a molecular weight of 581.08 g/mol. Its IUPAC name is N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155101599
• Molecular Formula: C31H29ClN8O2
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.21
• IUPAC Name: N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4nncn4C4CC4)cc3)c2)ccn1
• InChI: InChI=1S/C31H29ClN8O2/c1-19-15-22(11-13-33-19)21-5-10-26(32)23(16-21)17-27(37-31(42)28-12-14-35-39(28)2)30(41)36-24-6-3-20(4-7-24)29-38-34-18-40(29)25-8-9-25/h3-7,10-16,18,25,27H,8-9,17H2,1-2H3,(H,36,41)(H,37,42)
• InChIKey: SOOQXAWZMFOFJZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101599) is N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4nncn4C4CC4)cc3)c2)ccn1.

What is the InChIKey of N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is SOOQXAWZMFOFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8O2/c1-19-15-22(11-13-33-19)21-5-10-26(32)23(16-21)17-27(37-31(42)28-12-14-35-39(28)2)30(41)36-24-6-3-20(4-7-24)29-38-34-18-40(29)25-8-9-25/h3-7,10-16,18,25,27H,8-9,17H2,1-2H3,(H,36,41)(H,37,42).

What are the key properties of N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 581.08 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-5-(2-methyl-4-pyridinyl)phenyl]-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).