2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C26H24F3N3O2 — CID 75204247

IUPAC2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1cc(-c2ccncc2)ccc1Cc1ccc(N2N=C(C(F)(F)F)[C@@H](C)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C26H24F3N3O2/c1-16-13-21(19-9-11-30-12-10-19)6-5-20(16)14-18-3-7-22(8-4-18)32-23(15-24(33)34)17(2)25(31-32)26(27,28)29/h3-13,17,23H,14-15H2,1-2H3,(H,33,34)/t17-,23-/m0/s1
InChIKeyKSUROPOEOSYKQN-SBUREZEXSA-N
MW467.49 g/mol
LogP5.87
Rot. Bonds6

About 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 75204247) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID75204247
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1cc(-c2ccncc2)ccc1Cc1ccc(N2N=C(C(F)(F)F)[C@@H](C)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C26H24F3N3O2/c1-16-13-21(19-9-11-30-12-10-19)6-5-20(16)14-18-3-7-22(8-4-18)32-23(15-24(33)34)17(2)25(31-32)26(27,28)29/h3-13,17,23H,14-15H2,1-2H3,(H,33,34)/t17-,23-/m0/s1
InChIKeyKSUROPOEOSYKQN-SBUREZEXSA-N
XLogP5.87
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 75204247) is 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1cc(-c2ccncc2)ccc1Cc1ccc(N2N=C(C(F)(F)F)[C@@H](C)[C@@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is KSUROPOEOSYKQN-SBUREZEXSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-16-13-21(19-9-11-30-12-10-19)6-5-20(16)14-18-3-7-22(8-4-18)32-23(15-24(33)34)17(2)25(31-32)26(27,28)29/h3-13,17,23H,14-15H2,1-2H3,(H,33,34)/t17-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 467.49 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-methyl-2-[4-[(2-methyl-4-pyridin-4-ylphenyl)methyl]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 75204247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).