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

C27H19F4N5O2 — CID 118393738

IUPAC2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C27H19F4N5O2/c1-15(37)16-8-9-23-20(12-16)25(36(35-23)17-6-3-2-4-7-17)34-26(38)19-13-18(24-32-10-5-11-33-24)21(14-22(19)28)27(29,30)31/h2-15,37H,1H3,(H,34,38)
InChIKeyWYGHKVWQCCSHOV-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.95
Rot. Bonds5

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

2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393738) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393738
Molecular FormulaC27H19F4N5O2
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC Name2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C27H19F4N5O2/c1-15(37)16-8-9-23-20(12-16)25(36(35-23)17-6-3-2-4-7-17)34-26(38)19-13-18(24-32-10-5-11-33-24)21(14-22(19)28)27(29,30)31/h2-15,37H,1H3,(H,34,38)
InChIKeyWYGHKVWQCCSHOV-UHFFFAOYSA-N
XLogP5.95
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.95
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-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393738) is 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1.
What is the InChIKey of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is WYGHKVWQCCSHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c1-15(37)16-8-9-23-20(12-16)25(36(35-23)17-6-3-2-4-7-17)34-26(38)19-13-18(24-32-10-5-11-33-24)21(14-22(19)28)27(29,30)31/h2-15,37H,1H3,(H,34,38).
What are the key properties of 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 521.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(1-hydroxyethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).