N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C27H17F6N5O2 — CID 118408704

IUPACN-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ccc(C(O)C(F)F)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F6N5O2/c28-20-13-19(27(31,32)33)17(24-34-9-4-10-35-24)12-18(20)26(40)36-25-16-8-7-14(22(39)23(29)30)11-21(16)37-38(25)15-5-2-1-3-6-15/h1-13,22-23,39H,(H,36,40)
InChIKeyKGAQXHWMFVCAJX-UHFFFAOYSA-N
MW557.45 g/mol
LogP6.19
Rot. Bonds6

About N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408704) has the molecular formula C27H17F6N5O2 and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118408704
Molecular FormulaC27H17F6N5O2
Molecular Weight557.45 g/mol
Exact Mass557.13
IUPAC NameN-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ccc(C(O)C(F)F)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F6N5O2/c28-20-13-19(27(31,32)33)17(24-34-9-4-10-35-24)12-18(20)26(40)36-25-16-8-7-14(22(39)23(29)30)11-21(16)37-38(25)15-5-2-1-3-6-15/h1-13,22-23,39H,(H,36,40)
InChIKeyKGAQXHWMFVCAJX-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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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408704) is N-[6-(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-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2ccc(C(O)C(F)F)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of N-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is KGAQXHWMFVCAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6N5O2/c28-20-13-19(27(31,32)33)17(24-34-9-4-10-35-24)12-18(20)26(40)36-25-16-8-7-14(22(39)23(29)30)11-21(16)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-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[6-(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-[6-(2,2-difluoro-1-hydroxyethyl)-2-phenylindazol-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).