2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide

C25H23F6N5O3 — CID 130248734

IUPAC2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
SMILESCn1cc(-c2cc(C(=O)NC3CCC(Oc4ncccc4C(N)=O)CC3)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C25H23F6N5O3/c1-36-12-19(20(35-36)25(29,30)31)13-9-14(11-15(10-13)24(26,27)28)22(38)34-16-4-6-17(7-5-16)39-23-18(21(32)37)3-2-8-33-23/h2-3,8-12,16-17H,4-7H2,1H3,(H2,32,37)(H,34,38)
InChIKeyVGJUFOAIEJYPMW-UHFFFAOYSA-N
MW555.48 g/mol
LogP4.74
Rot. Bonds6

About 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide

2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide (PubChem CID 130248734) has the molecular formula C25H23F6N5O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
PubChem CID130248734
Molecular FormulaC25H23F6N5O3
Molecular Weight555.48 g/mol
Exact Mass555.17
IUPAC Name2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
SMILESCn1cc(-c2cc(C(=O)NC3CCC(Oc4ncccc4C(N)=O)CC3)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C25H23F6N5O3/c1-36-12-19(20(35-36)25(29,30)31)13-9-14(11-15(10-13)24(26,27)28)22(38)34-16-4-6-17(7-5-16)39-23-18(21(32)37)3-2-8-33-23/h2-3,8-12,16-17H,4-7H2,1H3,(H2,32,37)(H,34,38)
InChIKeyVGJUFOAIEJYPMW-UHFFFAOYSA-N
XLogP4.74
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide (CID 130248734) is 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide is Cn1cc(-c2cc(C(=O)NC3CCC(Oc4ncccc4C(N)=O)CC3)cc(C(F)(F)F)c2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide?
The InChIKey is VGJUFOAIEJYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O3/c1-36-12-19(20(35-36)25(29,30)31)13-9-14(11-15(10-13)24(26,27)28)22(38)34-16-4-6-17(7-5-16)39-23-18(21(32)37)3-2-8-33-23/h2-3,8-12,16-17H,4-7H2,1H3,(H2,32,37)(H,34,38).
What are the key properties of 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide?
2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide is sourced from PubChem (CID 130248734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).