1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H25F7N4O2 — CID 57331561

IUPAC1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CCC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H25F7N4O2/c31-21-8-9-22(20-6-4-18(5-7-20)19-10-13-40(14-11-19)15-12-29(32,33)34)23(16-21)25-2-1-3-26(39-25)41-27(30(35,36)37)24(17-38-41)28(42)43/h1-9,16-17,19H,10-15H2,(H,42,43)
InChIKeyMYNKHFWACAEKIZ-UHFFFAOYSA-N
MW606.54 g/mol
LogP7.59
Rot. Bonds7

About 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 57331561) has the molecular formula C30H25F7N4O2 and a molecular weight of 606.54 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID57331561
Molecular FormulaC30H25F7N4O2
Molecular Weight606.54 g/mol
Exact Mass606.19
IUPAC Name1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CCC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H25F7N4O2/c31-21-8-9-22(20-6-4-18(5-7-20)19-10-13-40(14-11-19)15-12-29(32,33)34)23(16-21)25-2-1-3-26(39-25)41-27(30(35,36)37)24(17-38-41)28(42)43/h1-9,16-17,19H,10-15H2,(H,42,43)
InChIKeyMYNKHFWACAEKIZ-UHFFFAOYSA-N
XLogP7.59
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10550102, Example (+)-8. b)
CID 118627916
US10550102, Example 43 (+)
CID 118627970
1-[6-[3-(Dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 157010569
2-(5-(2,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 76901615
2-(5-(3,4-difluorophenyl)-1H-pyrazol-1-yl)isonicotinic acid
CID 90205111
US10550102, Example 19a
CID 118628002
US10550102, Example (+)-53-4
CID 118628078
US10550102, Example 11-2
CID 130199978
2-[(R)-4-(6-Benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-piperazin-1-yl]-4-trifluoromethyl-pyrimidine-5-carboxylic acid
CID 67176532
US10550102, Example 26
CID 118627931
US10550102, Example 16
CID 118628006
US10550102, Example 25
CID 118628048

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 57331561) is 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(F)ccc3-c3ccc(C4CCN(CCC(F)(F)F)CC4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is MYNKHFWACAEKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F7N4O2/c31-21-8-9-22(20-6-4-18(5-7-20)19-10-13-40(14-11-19)15-12-29(32,33)34)23(16-21)25-2-1-3-26(39-25)41-27(30(35,36)37)24(17-38-41)28(42)43/h1-9,16-17,19H,10-15H2,(H,42,43).
What are the key properties of 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 606.54 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 57331561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).