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

C27H17F6N5O2 — CID 129021411

IUPACN-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2cc(C(O)C(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F6N5O2/c28-20-13-19(27(31,32)33)16(24-34-9-4-10-35-24)12-17(20)26(40)36-25-18-11-14(22(39)23(29)30)7-8-21(18)37-38(25)15-5-2-1-3-6-15/h1-13,22-23,39H,(H,36,40)
InChIKeyFKUSMPPXJLOXCR-UHFFFAOYSA-N
MW557.45 g/mol
LogP6.19
Rot. Bonds6

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

N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 129021411) has the molecular formula C27H17F6N5O2 and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID129021411
Molecular FormulaC27H17F6N5O2
Molecular Weight557.45 g/mol
Exact Mass557.13
IUPAC NameN-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2cc(C(O)C(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F6N5O2/c28-20-13-19(27(31,32)33)16(24-34-9-4-10-35-24)12-17(20)26(40)36-25-18-11-14(22(39)23(29)30)7-8-21(18)37-38(25)15-5-2-1-3-6-15/h1-13,22-23,39H,(H,36,40)
InChIKeyFKUSMPPXJLOXCR-UHFFFAOYSA-N
XLogP6.19
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9862707, Example 41
CID 91933872
US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
2-[3-[6-Amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468974
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazole-4-carboxamide
CID 71008167
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118392887
US9862707, Example 10
CID 118393886
US9862707, Example 54
CID 118408705
US9862707, Example 21
CID 118408708
(S or R)-2-fluoro-N-(1-(4-fluorophenyl)-3-(5-(1-hydroxyethyl)pyrimidin-2-yl)-1H-pyrazol-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408911
2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609287

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 129021411) is N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2cc(C(O)C(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is FKUSMPPXJLOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6N5O2/c28-20-13-19(27(31,32)33)16(24-34-9-4-10-35-24)12-17(20)26(40)36-25-18-11-14(22(39)23(29)30)7-8-21(18)37-38(25)15-5-2-1-3-6-15/h1-13,22-23,39H,(H,36,40).
What are the key properties of N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[5-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 557.45 g/mol, XLogP of 6.19, 6 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-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129021411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).