N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide

C27H19F4N5O2 — CID 129048819

IUPACN-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1c2cc(C(O)C(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(CF)cc1F
InChIInChI=1S/C27H19F4N5O2/c28-14-16-12-21(29)19(13-18(16)25-32-9-4-10-33-25)27(38)34-26-20-11-15(23(37)24(30)31)7-8-22(20)35-36(26)17-5-2-1-3-6-17/h1-13,23-24,37H,14H2,(H,34,38)
InChIKeyOKKPGYWUHKFVGM-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.64
Rot. Bonds7

About N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide

N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide (PubChem CID 129048819) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide
PubChem CID129048819
Molecular FormulaC27H19F4N5O2
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC NameN-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1c2cc(C(O)C(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(CF)cc1F
InChIInChI=1S/C27H19F4N5O2/c28-14-16-12-21(29)19(13-18(16)25-32-9-4-10-33-25)27(38)34-26-20-11-15(23(37)24(30)31)7-8-22(20)35-36(26)17-5-2-1-3-6-17/h1-13,23-24,37H,14H2,(H,34,38)
InChIKeyOKKPGYWUHKFVGM-UHFFFAOYSA-N
XLogP5.64
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzoyl]amino]-2-phenylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 129048826
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
N-[6-[(dimethylamino)methyl]-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408670
2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 140781660
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-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
CID 118408798
2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 144934421
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 126962970

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide (CID 129048819) is N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide is O=C(Nc1c2cc(C(O)C(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(CF)cc1F.
What is the InChIKey of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide?
The InChIKey is OKKPGYWUHKFVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c28-14-16-12-21(29)19(13-18(16)25-32-9-4-10-33-25)27(38)34-26-20-11-15(23(37)24(30)31)7-8-22(20)35-36(26)17-5-2-1-3-6-17/h1-13,23-24,37H,14H2,(H,34,38).
What are the key properties of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide?
N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide has a molecular weight of 521.47 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-4-(fluoromethyl)-5-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 129048819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).