N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C31H31ClN8O3 — CID 155101619

IUPACN-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4ncnn4C)cc3)c2)ccc1=O
InChIInChI=1S/C31H31ClN8O3/c1-19(2)40-17-22(8-12-28(40)41)21-7-11-25(32)23(15-21)16-26(37-31(43)27-13-14-34-38(27)3)30(42)36-24-9-5-20(6-10-24)29-33-18-35-39(29)4/h5-15,17-19,26H,16H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyWHWHIEPQJSADBP-UHFFFAOYSA-N
MW599.10 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101619) has the molecular formula C31H31ClN8O3 and a molecular weight of 599.10 g/mol. Its IUPAC name is N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID155101619
Molecular FormulaC31H31ClN8O3
Molecular Weight599.10 g/mol
Exact Mass598.22
IUPAC NameN-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4ncnn4C)cc3)c2)ccc1=O
InChIInChI=1S/C31H31ClN8O3/c1-19(2)40-17-22(8-12-28(40)41)21-7-11-25(32)23(15-21)16-26(37-31(43)27-13-14-34-38(27)3)30(42)36-24-9-5-20(6-10-24)29-33-18-35-39(29)4/h5-15,17-19,26H,16H2,1-4H3,(H,36,42)(H,37,43)
InChIKeyWHWHIEPQJSADBP-UHFFFAOYSA-N
XLogP4.26
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.10
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101619) is N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-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-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4ncnn4C)cc3)c2)ccc1=O.
What is the InChIKey of N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WHWHIEPQJSADBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O3/c1-19(2)40-17-22(8-12-28(40)41)21-7-11-25(32)23(15-21)16-26(37-31(43)27-13-14-34-38(27)3)30(42)36-24-9-5-20(6-10-24)29-33-18-35-39(29)4/h5-15,17-19,26H,16H2,1-4H3,(H,36,42)(H,37,43).
What are the key properties of N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 599.10 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).