2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C24H25F3N4O2 — CID 66615899

IUPAC2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCn1nc(C(F)(F)F)cc1Nc1ccc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1
InChIInChI=1S/C24H25F3N4O2/c1-31-22(13-21(30-31)24(25,26)27)29-19-10-11-20(28-14-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-23(32)33/h6-11,13-16,29H,2-5,12H2,1H3,(H,32,33)
InChIKeyVAYBVVZVPPVLAZ-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.99
Rot. Bonds6

About 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 66615899) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID66615899
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCn1nc(C(F)(F)F)cc1Nc1ccc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1
InChIInChI=1S/C24H25F3N4O2/c1-31-22(13-21(30-31)24(25,26)27)29-19-10-11-20(28-14-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-23(32)33/h6-11,13-16,29H,2-5,12H2,1H3,(H,32,33)
InChIKeyVAYBVVZVPPVLAZ-UHFFFAOYSA-N
XLogP5.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.99
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-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 66615899) is 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is Cn1nc(C(F)(F)F)cc1Nc1ccc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VAYBVVZVPPVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-31-22(13-21(30-31)24(25,26)27)29-19-10-11-20(28-14-19)18-8-6-17(7-9-18)16-4-2-15(3-5-16)12-23(32)33/h6-11,13-16,29H,2-5,12H2,1H3,(H,32,33).
What are the key properties of 2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 458.48 g/mol, XLogP of 5.99, 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-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66615899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).