N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C32H32ClN7O4 — CID 155690930

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

N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155690930) has the molecular formula C32H32ClN7O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155690930
• Molecular Formula: C32H32ClN7O4
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.22
• IUPAC Name: N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1[nH]ncc1-c1ccc(NC(=O)[C@H](Cc2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1O
• InChI: InChI=1S/C32H32ClN7O4/c1-18(2)40-17-21(6-10-30(40)42)20-5-9-26(33)22(13-20)14-27(37-32(44)28-11-12-35-39(28)4)31(43)36-23-7-8-24(29(41)15-23)25-16-34-38-19(25)3/h5-13,15-18,27,41H,14H2,1-4H3,(H,34,38)(H,36,43)(H,37,44)/t27-/m0/s1
• InChIKey: STIJEWBWWNSXRQ-MHZLTWQESA-N
• XLogP: 4.87
• TPSA: 146.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155690930) is N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1[nH]ncc1-c1ccc(NC(=O)[C@H](Cc2cc(-c3ccc(=O)n(C(C)C)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1O.

What is the InChIKey of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is STIJEWBWWNSXRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32ClN7O4/c1-18(2)40-17-21(6-10-30(40)42)20-5-9-26(33)22(13-20)14-27(37-32(44)28-11-12-35-39(28)4)31(43)36-23-7-8-24(29(41)15-23)25-16-34-38-19(25)3/h5-13,15-18,27,41H,14H2,1-4H3,(H,34,38)(H,36,43)(H,37,44)/t27-/m0/s1.

What are the key properties of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 614.11 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155690930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).