2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide

C26H15F5N8O2 — CID 118408798

IUPAC2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C26H15F5N8O2/c27-13-2-4-14(5-3-13)39-21(12-20(38-39)24-35-9-6-19(36-24)22(32)40)37-25(41)16-10-15(23-33-7-1-8-34-23)17(11-18(16)28)26(29,30)31/h1-12H,(H2,32,40)(H,37,41)
InChIKeyNMFDNBSUQDCFIV-UHFFFAOYSA-N
MW566.45 g/mol
LogP4.43
Rot. Bonds6

About 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide

2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 118408798) has the molecular formula C26H15F5N8O2 and a molecular weight of 566.45 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
PubChem CID118408798
Molecular FormulaC26H15F5N8O2
Molecular Weight566.45 g/mol
Exact Mass566.12
IUPAC Name2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C26H15F5N8O2/c27-13-2-4-14(5-3-13)39-21(12-20(38-39)24-35-9-6-19(36-24)22(32)40)37-25(41)16-10-15(23-33-7-1-8-34-23)17(11-18(16)28)26(29,30)31/h1-12H,(H2,32,40)(H,37,41)
InChIKeyNMFDNBSUQDCFIV-UHFFFAOYSA-N
XLogP4.43
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoro-N-(5-oxo-2-phenyl-4H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408667
2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408792
2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 129038078
2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 140781660
methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
CID 118393774
2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 175735845
N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408670
N-[3-[(Z)-4-amino-4-oxobut-2-enimidoyl]-1-phenylpyrazol-5-yl]-3-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 144929477
N-(1,3-diphenylpyrazol-5-yl)-2,5-difluorobenzamide
CID 11383259
tert-butyl N-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamate
CID 118408709
2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609258
tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid
CID 129021318

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide (CID 118408798) is 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide is NC(=O)c1ccnc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)n1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide?
The InChIKey is NMFDNBSUQDCFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5N8O2/c27-13-2-4-14(5-3-13)39-21(12-20(38-39)24-35-9-6-19(36-24)22(32)40)37-25(41)16-10-15(23-33-7-1-8-34-23)17(11-18(16)28)26(29,30)31/h1-12H,(H2,32,40)(H,37,41).
What are the key properties of 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide?
2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 566.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118408798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).