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

C27H19F4N5O2 — CID 118393997

IUPAC2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2cc(CCO)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H19F4N5O2/c28-22-15-21(27(29,30)31)18(24-32-10-4-11-33-24)14-19(22)26(38)34-25-20-13-16(9-12-37)7-8-23(20)35-36(25)17-5-2-1-3-6-17/h1-8,10-11,13-15,37H,9,12H2,(H,34,38)
InChIKeyPVWWJVBOYHULJD-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.43
Rot. Bonds6

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

2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393997) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393997
Molecular FormulaC27H19F4N5O2
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC Name2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2cc(CCO)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H19F4N5O2/c28-22-15-21(27(29,30)31)18(24-32-10-4-11-33-24)14-19(22)26(38)34-25-20-13-16(9-12-37)7-8-23(20)35-36(25)17-5-2-1-3-6-17/h1-8,10-11,13-15,37H,9,12H2,(H,34,38)
InChIKeyPVWWJVBOYHULJD-UHFFFAOYSA-N
XLogP5.43
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393997) is 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2cc(CCO)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is PVWWJVBOYHULJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c28-22-15-21(27(29,30)31)18(24-32-10-4-11-33-24)14-19(22)26(38)34-25-20-13-16(9-12-37)7-8-23(20)35-36(25)17-5-2-1-3-6-17/h1-8,10-11,13-15,37H,9,12H2,(H,34,38).
What are the key properties of 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 521.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(2-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).