N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C28H22F4N6O — CID 118408670

IUPACN-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCN(C)Cc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C28H22F4N6O/c1-37(2)16-17-9-10-19-24(13-17)36-38(18-7-4-3-5-8-18)26(19)35-27(39)21-14-20(25-33-11-6-12-34-25)22(15-23(21)29)28(30,31)32/h3-15H,16H2,1-2H3,(H,35,39)
InChIKeyNBKXSQBUNBHSEI-UHFFFAOYSA-N
MW534.52 g/mol
LogP5.95
Rot. Bonds6

About N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408670) has the molecular formula C28H22F4N6O and a molecular weight of 534.52 g/mol. Its IUPAC name is N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118408670
Molecular FormulaC28H22F4N6O
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC NameN-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCN(C)Cc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C28H22F4N6O/c1-37(2)16-17-9-10-19-24(13-17)36-38(18-7-4-3-5-8-18)26(19)35-27(39)21-14-20(25-33-11-6-12-34-25)22(15-23(21)29)28(30,31)32/h3-15H,16H2,1-2H3,(H,35,39)
InChIKeyNBKXSQBUNBHSEI-UHFFFAOYSA-N
XLogP5.95
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl-[[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazol-6-yl]methyl]carbamic acid
CID 129021318
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-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 175735845
methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
CID 118393774
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-[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
N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide
CID 129048819
3-[[2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzoyl]amino]-2-phenylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 129048826
2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
CID 118408798
N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 129051211
tert-butyl N-[6-(bromomethyl)-2-phenylindazol-3-yl]carbamate
CID 118408649

Frequently Asked Questions

What is the IUPAC name of N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408670) is N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CN(C)Cc1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is NBKXSQBUNBHSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O/c1-37(2)16-17-9-10-19-24(13-17)36-38(18-7-4-3-5-8-18)26(19)35-27(39)21-14-20(25-33-11-6-12-34-25)22(15-23(21)29)28(30,31)32/h3-15H,16H2,1-2H3,(H,35,39).
What are the key properties of N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 534.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).