2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C24H26F4N4O3 — CID 90151283

IUPAC2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)n1
InChIInChI=1S/C24H26F4N4O3/c1-14-3-8-19(25)23(29-14)31-11-9-18(10-12-31)35-17-6-4-16(5-7-17)32-20(13-21(33)34)15(2)22(30-32)24(26,27)28/h3-8,15,18,20H,9-13H2,1-2H3,(H,33,34)/t15-,20-/m0/s1
InChIKeyFDJSTRBHDCPCBS-YWZLYKJASA-N
MW494.49 g/mol
LogP4.79
Rot. Bonds6

About 2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-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-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151283) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151283
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)n1
InChIInChI=1S/C24H26F4N4O3/c1-14-3-8-19(25)23(29-14)31-11-9-18(10-12-31)35-17-6-4-16(5-7-17)32-20(13-21(33)34)15(2)22(30-32)24(26,27)28/h3-8,15,18,20H,9-13H2,1-2H3,(H,33,34)/t15-,20-/m0/s1
InChIKeyFDJSTRBHDCPCBS-YWZLYKJASA-N
XLogP4.79
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-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-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151283) is 2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-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-6-methyl-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-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is Cc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)n1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is FDJSTRBHDCPCBS-YWZLYKJASA-N. The full InChI is InChI=1S/C24H26F4N4O3/c1-14-3-8-19(25)23(29-14)31-11-9-18(10-12-31)35-17-6-4-16(5-7-17)32-20(13-21(33)34)15(2)22(30-32)24(26,27)28/h3-8,15,18,20H,9-13H2,1-2H3,(H,33,34)/t15-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(3-fluoro-6-methyl-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-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 494.49 g/mol, XLogP of 4.79, 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-6-methyl-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).