3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide

C26H16ClF4N5O — CID 134522587

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide
SMILESO=C(NCc1cnc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H16ClF4N5O/c27-21-4-2-1-3-19(21)23-20-10-5-16(11-22(20)36(35-23)18-8-6-17(28)7-9-18)24(37)32-12-15-13-33-25(34-14-15)26(29,30)31/h1-11,13-14H,12H2,(H,32,37)
InChIKeyQMZZSICLUMVALU-UHFFFAOYSA-N
MW525.89 g/mol
LogP6.22
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide (PubChem CID 134522587) has the molecular formula C26H16ClF4N5O and a molecular weight of 525.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide
PubChem CID134522587
Molecular FormulaC26H16ClF4N5O
Molecular Weight525.89 g/mol
Exact Mass525.10
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide
SMILESO=C(NCc1cnc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H16ClF4N5O/c27-21-4-2-1-3-19(21)23-20-10-5-16(11-22(20)36(35-23)18-8-6-17(28)7-9-18)24(37)32-12-15-13-33-25(34-14-15)26(29,30)31/h1-11,13-14H,12H2,(H,32,37)
InChIKeyQMZZSICLUMVALU-UHFFFAOYSA-N
XLogP6.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.89
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide (CID 134522587) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide is O=C(NCc1cnc(C(F)(F)F)nc1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide?
The InChIKey is QMZZSICLUMVALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF4N5O/c27-21-4-2-1-3-19(21)23-20-10-5-16(11-22(20)36(35-23)18-8-6-17(28)7-9-18)24(37)32-12-15-13-33-25(34-14-15)26(29,30)31/h1-11,13-14H,12H2,(H,32,37).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide has a molecular weight of 525.89 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]indazole-6-carboxamide is sourced from PubChem (CID 134522587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).