N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C30H25FN6O3 — CID 162362444

IUPACN-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c(=O)c2)c(F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25FN6O3/c1-37-25(14-15-33-37)29(39)35-28(27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)30(40)34-22-12-13-23(24(31)17-22)21-16-26(38)36-32-18-21/h2-18,27-28H,1H3,(H,34,40)(H,35,39)(H,36,38)/t28-/m0/s1
InChIKeyYCQOPMQQJUGBFC-NDEPHWFRSA-N
MW536.57 g/mol
LogP3.88
Rot. Bonds8

About N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362444) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID162362444
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC NameN-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c(=O)c2)c(F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25FN6O3/c1-37-25(14-15-33-37)29(39)35-28(27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)30(40)34-22-12-13-23(24(31)17-22)21-16-26(38)36-32-18-21/h2-18,27-28H,1H3,(H,34,40)(H,35,39)(H,36,38)/t28-/m0/s1
InChIKeyYCQOPMQQJUGBFC-NDEPHWFRSA-N
XLogP3.88
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 162362444) is N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cn[nH]c(=O)c2)c(F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YCQOPMQQJUGBFC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-37-25(14-15-33-37)29(39)35-28(27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)30(40)34-22-12-13-23(24(31)17-22)21-16-26(38)36-32-18-21/h2-18,27-28H,1H3,(H,34,40)(H,35,39)(H,36,38)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).