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

C26H30F4N4O4 — CID 90151026

IUPAC2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c(F)cn1
InChIInChI=1S/C26H30F4N4O4/c1-4-37-23-11-21(19(27)13-31-23)33-10-9-22(15(2)14-33)38-18-7-5-17(6-8-18)34-20(12-24(35)36)16(3)25(32-34)26(28,29)30/h5-8,11,13,15-16,20,22H,4,9-10,12,14H2,1-3H3,(H,35,36)/t15-,16-,20-,22+/m0/s1
InChIKeyQKLYDXDMUWXFOD-VPZAWKCMSA-N
MW538.54 g/mol
LogP5.13
Rot. Bonds8

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

2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151026) has the molecular formula C26H30F4N4O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151026
Molecular FormulaC26H30F4N4O4
Molecular Weight538.54 g/mol
Exact Mass538.22
IUPAC Name2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c(F)cn1
InChIInChI=1S/C26H30F4N4O4/c1-4-37-23-11-21(19(27)13-31-23)33-10-9-22(15(2)14-33)38-18-7-5-17(6-8-18)34-20(12-24(35)36)16(3)25(32-34)26(28,29)30/h5-8,11,13,15-16,20,22H,4,9-10,12,14H2,1-3H3,(H,35,36)/t15-,16-,20-,22+/m0/s1
InChIKeyQKLYDXDMUWXFOD-VPZAWKCMSA-N
XLogP5.13
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151026) is 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-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-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCOc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c(F)cn1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is QKLYDXDMUWXFOD-VPZAWKCMSA-N. The full InChI is InChI=1S/C26H30F4N4O4/c1-4-37-23-11-21(19(27)13-31-23)33-10-9-22(15(2)14-33)38-18-7-5-17(6-8-18)34-20(12-24(35)36)16(3)25(32-34)26(28,29)30/h5-8,11,13,15-16,20,22H,4,9-10,12,14H2,1-3H3,(H,35,36)/t15-,16-,20-,22+/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 538.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[(3S,4R)-1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).