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

C24H16F5N9O — CID 118408916

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCn1nnnc1Cc1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H16F5N9O/c1-37-21(33-35-36-37)10-14-9-20(38(34-14)15-5-3-13(25)4-6-15)32-23(39)17-11-16(22-30-7-2-8-31-22)18(12-19(17)26)24(27,28)29/h2-9,11-12H,10H2,1H3,(H,32,39)
InChIKeyUHUYZOHASDYVNA-UHFFFAOYSA-N
MW541.44 g/mol
LogP3.99
Rot. Bonds6

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

2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408916) has the molecular formula C24H16F5N9O and a molecular weight of 541.44 g/mol. Its IUPAC name is 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118408916
Molecular FormulaC24H16F5N9O
Molecular Weight541.44 g/mol
Exact Mass541.14
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCn1nnnc1Cc1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H16F5N9O/c1-37-21(33-35-36-37)10-14-9-20(38(34-14)15-5-3-13(25)4-6-15)32-23(39)17-11-16(22-30-7-2-8-31-22)18(12-19(17)26)24(27,28)29/h2-9,11-12H,10H2,1H3,(H,32,39)
InChIKeyUHUYZOHASDYVNA-UHFFFAOYSA-N
XLogP3.99
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408916) is 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is Cn1nnnc1Cc1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is UHUYZOHASDYVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N9O/c1-37-21(33-35-36-37)10-14-9-20(38(34-14)15-5-3-13(25)4-6-15)32-23(39)17-11-16(22-30-7-2-8-31-22)18(12-19(17)26)24(27,28)29/h2-9,11-12H,10H2,1H3,(H,32,39).
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 541.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(4-fluorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).