2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C23H24F4N4O3 — CID 90151119

About 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151119) has the molecular formula C23H24F4N4O3 and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 90151119
• Molecular Formula: C23H24F4N4O3
• Molecular Weight: 480.46 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ncccc4F)CC3)cc2)[C@H]1CC(=O)O
• InChI: InChI=1S/C23H24F4N4O3/c1-14-19(13-20(32)33)31(29-21(14)23(25,26)27)15-4-6-16(7-5-15)34-17-8-11-30(12-9-17)22-18(24)3-2-10-28-22/h2-7,10,14,17,19H,8-9,11-13H2,1H3,(H,32,33)/t14-,19-/m0/s1
• InChIKey: PEXRZROOOVPVPD-LIRRHRJNSA-N
• XLogP: 4.49
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.46
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151119) is 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4ncccc4F)CC3)cc2)[C@H]1CC(=O)O.

What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is PEXRZROOOVPVPD-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H24F4N4O3/c1-14-19(13-20(32)33)31(29-21(14)23(25,26)27)15-4-6-16(7-5-15)34-17-8-11-30(12-9-17)22-18(24)3-2-10-28-22/h2-7,10,14,17,19H,8-9,11-13H2,1H3,(H,32,33)/t14-,19-/m0/s1.

What are the key properties of 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 480.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-2-[4-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).