4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid

C28H21ClF3N5O3 — CID 167421487

IUPAC4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
SMILESCn1ccc(C[C@@H](c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccc(C(=O)O)cc3)cn2)n1
InChIInChI=1S/C28H21ClF3N5O3/c1-35-11-10-20(34-35)12-24(36-14-19(13-33-36)16-2-4-17(5-3-16)28(38)39)23-9-6-18(15-37(23)40)25-21(27(31)32)7-8-22(29)26(25)30/h2-11,13-15,24,27H,12H2,1H3,(H,38,39)/t24-/m0/s1
InChIKeyGZULJEXOCDKFBY-DEOSSOPVSA-N
MW567.96 g/mol
LogP5.84
Rot. Bonds8

About 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421487) has the molecular formula C28H21ClF3N5O3 and a molecular weight of 567.96 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
PubChem CID167421487
Molecular FormulaC28H21ClF3N5O3
Molecular Weight567.96 g/mol
Exact Mass567.13
IUPAC Name4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
SMILESCn1ccc(C[C@@H](c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccc(C(=O)O)cc3)cn2)n1
InChIInChI=1S/C28H21ClF3N5O3/c1-35-11-10-20(34-35)12-24(36-14-19(13-33-36)16-2-4-17(5-3-16)28(38)39)23-9-6-18(15-37(23)40)25-21(27(31)32)7-8-22(29)26(25)30/h2-11,13-15,24,27H,12H2,1H3,(H,38,39)/t24-/m0/s1
InChIKeyGZULJEXOCDKFBY-DEOSSOPVSA-N
XLogP5.84
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.96
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid with MolForge

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Related Compounds

4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
CID 155524825
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-pyridin-2-ylmethyl-1H-pyrazole-3-carboxylic acid
CID 44311666
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73295030
US10196354, Example 1V
CID 73295598
US10196354, Example 1W
CID 73295599
US10196354, Example 1AB
CID 73295765
US10196354, Example 29B
CID 73295933
4-(1-(2-chloro-6-cyclopropylbenzoyl)-1H-pyrazolo[4,3-b]pyridin-3-yl)-3,5-difluorobenzoic acid
CID 73295937
US10196354, Example 37D
CID 73296261
US10196354, Example 34A
CID 73296403
US10196354, Example 1A
CID 73296833

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid (CID 167421487) is 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid is Cn1ccc(C[C@@H](c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccc(C(=O)O)cc3)cn2)n1.
What is the InChIKey of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is GZULJEXOCDKFBY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21ClF3N5O3/c1-35-11-10-20(34-35)12-24(36-14-19(13-33-36)16-2-4-17(5-3-16)28(38)39)23-9-6-18(15-37(23)40)25-21(27(31)32)7-8-22(29)26(25)30/h2-11,13-15,24,27H,12H2,1H3,(H,38,39)/t24-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?
4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 567.96 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).