N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C25H18F3N7O2 — CID 144929477

IUPACN-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILES[H]/N=C(/C=C\C(N)=O)c1cc(NC(=O)c2ccc(C(F)(F)F)c(-c3ncccn3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)18-8-7-15(13-17(18)23-31-11-4-12-32-23)24(37)33-22-14-20(19(29)9-10-21(30)36)34-35(22)16-5-2-1-3-6-16/h1-14,29H,(H2,30,36)(H,33,37)/b10-9-,29-19-
InChIKeyNOGOXWKQLBXAOX-ZZQUBCPBSA-N
MW505.46 g/mol
LogP4.01
Rot. Bonds7

About N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 144929477) has the molecular formula C25H18F3N7O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID144929477
Molecular FormulaC25H18F3N7O2
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC NameN-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILES[H]/N=C(/C=C\C(N)=O)c1cc(NC(=O)c2ccc(C(F)(F)F)c(-c3ncccn3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H18F3N7O2/c26-25(27,28)18-8-7-15(13-17(18)23-31-11-4-12-32-23)24(37)33-22-14-20(19(29)9-10-21(30)36)34-35(22)16-5-2-1-3-6-16/h1-14,29H,(H2,30,36)(H,33,37)/b10-9-,29-19-
InChIKeyNOGOXWKQLBXAOX-ZZQUBCPBSA-N
XLogP4.01
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpyrazol-3-yl)-N-[3-(3-oxo-2H-pyridin-6-yl)-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 152817818
2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
CID 118408798
5-acetamido-N-tert-butyl-1-phenylpyrazole-3-carboxamide
CID 51999377
methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
CID 118393774
3,4-dichloro-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 11791835
N-[2-(hydroxymethyl)-4-phenylpyrimidin-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118392409
5-[[2-chloro-4-(trifluoromethyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylic acid
CID 118392848
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 51999347
N-[1-(4-fluorophenyl)-3-[(2Z)-2-hydrazinylidene-2-[2-(2-hydroxyethyl)hydrazinyl]ethyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 144934366
2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 175735845
2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 140781660
ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 144929477) is N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is [H]/N=C(/C=C\C(N)=O)c1cc(NC(=O)c2ccc(C(F)(F)F)c(-c3ncccn3)c2)n(-c2ccccc2)n1.
What is the InChIKey of N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is NOGOXWKQLBXAOX-ZZQUBCPBSA-N. The full InChI is InChI=1S/C25H18F3N7O2/c26-25(27,28)18-8-7-15(13-17(18)23-31-11-4-12-32-23)24(37)33-22-14-20(19(29)9-10-21(30)36)34-35(22)16-5-2-1-3-6-16/h1-14,29H,(H2,30,36)(H,33,37)/b10-9-,29-19-.
What are the key properties of N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 505.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 144929477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).