2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C25H25F3N4O3 — CID 66615866

IUPAC2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCn1ncc(C(=O)Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)c1C(F)(F)F
InChIInChI=1S/C25H25F3N4O3/c1-32-23(25(26,27)28)20(14-30-32)24(35)31-19-10-11-21(29-13-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-22(33)34/h6-11,13-16H,2-5,12H2,1H3,(H,31,35)(H,33,34)
InChIKeyVEEIPACCWDWIPB-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.50
Rot. Bonds6

About 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 66615866) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID66615866
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCn1ncc(C(=O)Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)c1C(F)(F)F
InChIInChI=1S/C25H25F3N4O3/c1-32-23(25(26,27)28)20(14-30-32)24(35)31-19-10-11-21(29-13-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-22(33)34/h6-11,13-16H,2-5,12H2,1H3,(H,31,35)(H,33,34)
InChIKeyVEEIPACCWDWIPB-UHFFFAOYSA-N
XLogP5.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 66615866) is 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is Cn1ncc(C(=O)Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)c1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VEEIPACCWDWIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-32-23(25(26,27)28)20(14-30-32)24(35)31-19-10-11-21(29-13-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-22(33)34/h6-11,13-16H,2-5,12H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 486.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66615866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).