4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid

C33H29ClFN10O3+ — CID 167421415

IUPAC4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid
SMILESCC(=O)N1CCC(n2cc(C(c3ccc(-c4c(-[n+]5ccn[nH]5)ccc(Cl)c4F)cn3)n3cc(-c4ccc(C(=O)O)cc4)cn3)nn2)CC1
InChIInChI=1S/C33H28ClFN10O3/c1-20(46)42-13-10-25(11-14-42)44-19-28(39-41-44)32(45-18-24(17-38-45)21-2-4-22(5-3-21)33(47)48)27-8-6-23(16-36-27)30-29(43-15-12-37-40-43)9-7-26(34)31(30)35/h2-9,12,15-19,25,32H,10-11,13-14H2,1H3,(H,47,48)/p+1
InChIKeyYXHJWPMCWNWHAR-UHFFFAOYSA-O
MW668.11 g/mol
LogP4.52
Rot. Bonds8

About 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid

4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421415) has the molecular formula C33H29ClFN10O3+ and a molecular weight of 668.11 g/mol. Its IUPAC name is 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid
PubChem CID167421415
Molecular FormulaC33H29ClFN10O3+
Molecular Weight668.11 g/mol
Exact Mass667.21
IUPAC Name4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid
SMILESCC(=O)N1CCC(n2cc(C(c3ccc(-c4c(-[n+]5ccn[nH]5)ccc(Cl)c4F)cn3)n3cc(-c4ccc(C(=O)O)cc4)cn3)nn2)CC1
InChIInChI=1S/C33H28ClFN10O3/c1-20(46)42-13-10-25(11-14-42)44-19-28(39-41-44)32(45-18-24(17-38-45)21-2-4-22(5-3-21)33(47)48)27-8-6-23(16-36-27)30-29(43-15-12-37-40-43)9-7-26(34)31(30)35/h2-9,12,15-19,25,32H,10-11,13-14H2,1H3,(H,47,48)/p+1
InChIKeyYXHJWPMCWNWHAR-UHFFFAOYSA-O
XLogP4.52
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.11
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid (CID 167421415) is 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid is CC(=O)N1CCC(n2cc(C(c3ccc(-c4c(-[n+]5ccn[nH]5)ccc(Cl)c4F)cn3)n3cc(-c4ccc(C(=O)O)cc4)cn3)nn2)CC1.
What is the InChIKey of 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid?
The InChIKey is YXHJWPMCWNWHAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28ClFN10O3/c1-20(46)42-13-10-25(11-14-42)44-19-28(39-41-44)32(45-18-24(17-38-45)21-2-4-22(5-3-21)33(47)48)27-8-6-23(16-36-27)30-29(43-15-12-37-40-43)9-7-26(34)31(30)35/h2-9,12,15-19,25,32H,10-11,13-14H2,1H3,(H,47,48)/p+1.
What are the key properties of 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid?
4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid has a molecular weight of 668.11 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(1-acetylpiperidin-4-yl)triazol-4-yl]-[5-[3-chloro-2-fluoro-6-(2H-triazol-1-ium-1-yl)phenyl]-2-pyridinyl]methyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).