2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid

C25H25F3N4O2 — CID 66615753

IUPAC2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1nc(C(F)(F)F)ccc1Nc1ccc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nn1
InChIInChI=1S/C25H25F3N4O2/c1-15-20(10-12-22(29-15)25(26,27)28)30-23-13-11-21(31-32-23)19-8-6-18(7-9-19)17-4-2-16(3-5-17)14-24(33)34/h6-13,16-17H,2-5,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyCNCUTFRFCQMFFH-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.36
Rot. Bonds6

About 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66615753) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
PubChem CID66615753
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1nc(C(F)(F)F)ccc1Nc1ccc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nn1
InChIInChI=1S/C25H25F3N4O2/c1-15-20(10-12-22(29-15)25(26,27)28)30-23-13-11-21(31-32-23)19-8-6-18(7-9-19)17-4-2-16(3-5-17)14-24(33)34/h6-13,16-17H,2-5,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyCNCUTFRFCQMFFH-UHFFFAOYSA-N
XLogP6.36
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid (CID 66615753) is 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid is Cc1nc(C(F)(F)F)ccc1Nc1ccc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nn1.
What is the InChIKey of 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is CNCUTFRFCQMFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-15-20(10-12-22(29-15)25(26,27)28)30-23-13-11-21(31-32-23)19-8-6-18(7-9-19)17-4-2-16(3-5-17)14-24(33)34/h6-13,16-17H,2-5,14H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 470.50 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66615753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).