N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C30H27FN6O3 — CID 168862323

IUPACN-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C2=CNC(=O)NC2)c(F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN6O3/c1-37-25(14-15-34-37)28(38)36-27(26(19-8-4-2-5-9-19)20-10-6-3-7-11-20)29(39)35-22-12-13-23(24(31)16-22)21-17-32-30(40)33-18-21/h2-17,26-27H,18H2,1H3,(H,35,39)(H,36,38)(H2,32,33,40)/t27-/m0/s1
InChIKeyTXGAFXWZEILMAT-MHZLTWQESA-N
MW538.58 g/mol
LogP3.78
Rot. Bonds8

About N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 168862323) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID168862323
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC NameN-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C2=CNC(=O)NC2)c(F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN6O3/c1-37-25(14-15-34-37)28(38)36-27(26(19-8-4-2-5-9-19)20-10-6-3-7-11-20)29(39)35-22-12-13-23(24(31)16-22)21-17-32-30(40)33-18-21/h2-17,26-27H,18H2,1H3,(H,35,39)(H,36,38)(H2,32,33,40)/t27-/m0/s1
InChIKeyTXGAFXWZEILMAT-MHZLTWQESA-N
XLogP3.78
TPSA117.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 168862323) is N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-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-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C2=CNC(=O)NC2)c(F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is TXGAFXWZEILMAT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-37-25(14-15-34-37)28(38)36-27(26(19-8-4-2-5-9-19)20-10-6-3-7-11-20)29(39)35-22-12-13-23(24(31)16-22)21-17-32-30(40)33-18-21/h2-17,26-27H,18H2,1H3,(H,35,39)(H,36,38)(H2,32,33,40)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-fluoro-4-(2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 168862323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).