N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C34H30F3N5O3 — CID 162362317

IUPACN-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(c3ccccc3)c3ccccc3)cc2C(F)(F)F)ccc(=O)n1C
InChIInChI=1S/C34H30F3N5O3/c1-21-25(16-17-29(43)41(21)2)26-15-14-24(20-27(26)34(35,36)37)39-33(45)31(40-32(44)28-18-19-38-42(28)3)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,30-31H,1-3H3,(H,39,45)(H,40,44)/t31-/m0/s1
InChIKeyXRSJWKICEWZILN-HKBQPEDESA-N
MW613.64 g/mol
LogP5.68
Rot. Bonds8

About N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362317) has the molecular formula C34H30F3N5O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID162362317
Molecular FormulaC34H30F3N5O3
Molecular Weight613.64 g/mol
Exact Mass613.23
IUPAC NameN-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(c3ccccc3)c3ccccc3)cc2C(F)(F)F)ccc(=O)n1C
InChIInChI=1S/C34H30F3N5O3/c1-21-25(16-17-29(43)41(21)2)26-15-14-24(20-27(26)34(35,36)37)39-33(45)31(40-32(44)28-18-19-38-42(28)3)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,30-31H,1-3H3,(H,39,45)(H,40,44)/t31-/m0/s1
InChIKeyXRSJWKICEWZILN-HKBQPEDESA-N
XLogP5.68
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 162362317) is N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C(c3ccccc3)c3ccccc3)cc2C(F)(F)F)ccc(=O)n1C.
What is the InChIKey of N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is XRSJWKICEWZILN-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30F3N5O3/c1-21-25(16-17-29(43)41(21)2)26-15-14-24(20-27(26)34(35,36)37)39-33(45)31(40-32(44)28-18-19-38-42(28)3)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,30-31H,1-3H3,(H,39,45)(H,40,44)/t31-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 613.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-(trifluoromethyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).