2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H23F3N6O4 — CID 166857689

IUPAC2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1CC(=O)O
InChIInChI=1S/C25H23F3N6O4/c1-13-19(8-24(35)36)14(2)33(31-13)23-9-22(20(28)10-29-23)38-18-11-32(12-18)25(37)34-21(3-4-30-34)15-5-16(26)7-17(27)6-15/h4-7,9-10,18,21H,3,8,11-12H2,1-2H3,(H,35,36)/t21-/m0/s1
InChIKeyBIJOCEZQASYSFD-NRFANRHFSA-N
MW528.49 g/mol
LogP3.54
Rot. Bonds6

About 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 166857689) has the molecular formula C25H23F3N6O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID166857689
Molecular FormulaC25H23F3N6O4
Molecular Weight528.49 g/mol
Exact Mass528.17
IUPAC Name2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1CC(=O)O
InChIInChI=1S/C25H23F3N6O4/c1-13-19(8-24(35)36)14(2)33(31-13)23-9-22(20(28)10-29-23)38-18-11-32(12-18)25(37)34-21(3-4-30-34)15-5-16(26)7-17(27)6-15/h4-7,9-10,18,21H,3,8,11-12H2,1-2H3,(H,35,36)/t21-/m0/s1
InChIKeyBIJOCEZQASYSFD-NRFANRHFSA-N
XLogP3.54
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 166857689) is 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2cc(OC3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)c(F)cn2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is BIJOCEZQASYSFD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F3N6O4/c1-13-19(8-24(35)36)14(2)33(31-13)23-9-22(20(28)10-29-23)38-18-11-32(12-18)25(37)34-21(3-4-30-34)15-5-16(26)7-17(27)6-15/h4-7,9-10,18,21H,3,8,11-12H2,1-2H3,(H,35,36)/t21-/m0/s1.
What are the key properties of 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 528.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 166857689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).