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

C27H20F5N7O2 — CID 118408911

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc(-c2cc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)nc1
InChIInChI=1S/C27H20F5N7O2/c1-14(40)15-12-33-25(34-13-15)23-11-24(39(37-23)17-5-3-16(28)4-6-17)35-26(41)19-9-18(22-7-8-38(2)36-22)20(10-21(19)29)27(30,31)32/h3-14,40H,1-2H3,(H,35,41)
InChIKeyJVZQBTVUGSSHTG-UHFFFAOYSA-N
MW569.49 g/mol
LogP5.33
Rot. Bonds6

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

2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118408911) has the molecular formula C27H20F5N7O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118408911
Molecular FormulaC27H20F5N7O2
Molecular Weight569.49 g/mol
Exact Mass569.16
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc(-c2cc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)nc1
InChIInChI=1S/C27H20F5N7O2/c1-14(40)15-12-33-25(34-13-15)23-11-24(39(37-23)17-5-3-16(28)4-6-17)35-26(41)19-9-18(22-7-8-38(2)36-22)20(10-21(19)29)27(30,31)32/h3-14,40H,1-2H3,(H,35,41)
InChIKeyJVZQBTVUGSSHTG-UHFFFAOYSA-N
XLogP5.33
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118408911) is 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(O)c1cnc(-c2cc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)nc1.
What is the InChIKey of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is JVZQBTVUGSSHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N7O2/c1-14(40)15-12-33-25(34-13-15)23-11-24(39(37-23)17-5-3-16(28)4-6-17)35-26(41)19-9-18(22-7-8-38(2)36-22)20(10-21(19)29)27(30,31)32/h3-14,40H,1-2H3,(H,35,41).
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 569.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)pyrimidin-2-yl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).