(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C23H26F2N2O3 — CID 70901194

IUPAC(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1ccc(N2N=C(C)CC2COc2c(F)cc(C[C@H](C)C(=O)O)cc2F)cc1
InChIInChI=1S/C23H26F2N2O3/c1-4-16-5-7-18(8-6-16)27-19(10-15(3)26-27)13-30-22-20(24)11-17(12-21(22)25)9-14(2)23(28)29/h5-8,11-12,14,19H,4,9-10,13H2,1-3H3,(H,28,29)/t14-,19?/m0/s1
InChIKeyVPXISFPHNOPTFI-KTQQKIMGSA-N
MW416.47 g/mol
LogP4.82
Rot. Bonds8

About (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901194) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901194
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1ccc(N2N=C(C)CC2COc2c(F)cc(C[C@H](C)C(=O)O)cc2F)cc1
InChIInChI=1S/C23H26F2N2O3/c1-4-16-5-7-18(8-6-16)27-19(10-15(3)26-27)13-30-22-20(24)11-17(12-21(22)25)9-14(2)23(28)29/h5-8,11-12,14,19H,4,9-10,13H2,1-3H3,(H,28,29)/t14-,19?/m0/s1
InChIKeyVPXISFPHNOPTFI-KTQQKIMGSA-N
XLogP4.82
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90150977
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151205
2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151428
2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151527
2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151652
4-[5-Tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615472
4-[5-Tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616114
4-[5-Tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619153
4-[5-Tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164625025
2-[(3S,4S)-2-[4-[1-(3-ethylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151568
US10336684, Example 26
CID 132114917
US10336684, Example 24
CID 132114968

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901194) is (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CCc1ccc(N2N=C(C)CC2COc2c(F)cc(C[C@H](C)C(=O)O)cc2F)cc1.
What is the InChIKey of (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is VPXISFPHNOPTFI-KTQQKIMGSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-4-16-5-7-18(8-6-16)27-19(10-15(3)26-27)13-30-22-20(24)11-17(12-21(22)25)9-14(2)23(28)29/h5-8,11-12,14,19H,4,9-10,13H2,1-3H3,(H,28,29)/t14-,19?/m0/s1.
What are the key properties of (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
(2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 416.47 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[2-(4-ethylphenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).