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

C24H26F4N4O4 — CID 90151501

IUPAC2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c(F)cn1
InChIInChI=1S/C24H26F4N4O4/c1-14-19(12-22(33)34)32(30-23(14)24(26,27)28)15-3-5-16(6-4-15)36-17-7-9-31(10-8-17)20-11-21(35-2)29-13-18(20)25/h3-6,11,13-14,17,19H,7-10,12H2,1-2H3,(H,33,34)/t14-,19-/m0/s1
InChIKeyXMMUEEOUHMYDTF-LIRRHRJNSA-N
MW510.49 g/mol
LogP4.49
Rot. Bonds7

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

2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151501) has the molecular formula C24H26F4N4O4 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-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-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151501
Molecular FormulaC24H26F4N4O4
Molecular Weight510.49 g/mol
Exact Mass510.19
IUPAC Name2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c(F)cn1
InChIInChI=1S/C24H26F4N4O4/c1-14-19(12-22(33)34)32(30-23(14)24(26,27)28)15-3-5-16(6-4-15)36-17-7-9-31(10-8-17)20-11-21(35-2)29-13-18(20)25/h3-6,11,13-14,17,19H,7-10,12H2,1-2H3,(H,33,34)/t14-,19-/m0/s1
InChIKeyXMMUEEOUHMYDTF-LIRRHRJNSA-N
XLogP4.49
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-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-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151501) is 2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-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-(5-fluoro-2-methoxy-4-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-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c(F)cn1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is XMMUEEOUHMYDTF-LIRRHRJNSA-N. The full InChI is InChI=1S/C24H26F4N4O4/c1-14-19(12-22(33)34)32(30-23(14)24(26,27)28)15-3-5-16(6-4-15)36-17-7-9-31(10-8-17)20-11-21(35-2)29-13-18(20)25/h3-6,11,13-14,17,19H,7-10,12H2,1-2H3,(H,33,34)/t14-,19-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 510.49 g/mol, XLogP of 4.49, 7 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-[1-(5-fluoro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).