4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid

C110H80Cl4F4N16O16 — CID 160958624

IUPAC4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/2C28H21ClN6O4.2C27H19ClF2N2O4/c2*29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38;2*28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h2*1-13,15-17,24H,14H2,(H,31,36)(H,37,38);2*1-13,15,20H,14H2,(H,31,33)(H,34,35)/t2*24-;2*20-/m1010/s1
InChIKeySWSLXFJLZXPYSJ-WJYZFCPPSA-N
MW2099.75 g/mol
LogP19.72
Rot. Bonds30

About 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid

4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 160958624) has the molecular formula C110H80Cl4F4N16O16 and a molecular weight of 2099.75 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID160958624
Molecular FormulaC110H80Cl4F4N16O16
Molecular Weight2099.75 g/mol
Exact Mass2096.46
IUPAC Name4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/2C28H21ClN6O4.2C27H19ClF2N2O4/c2*29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38;2*28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h2*1-13,15-17,24H,14H2,(H,31,36)(H,37,38);2*1-13,15,20H,14H2,(H,31,33)(H,34,35)/t2*24-;2*20-/m1010/s1
InChIKeySWSLXFJLZXPYSJ-WJYZFCPPSA-N
XLogP19.72
TPSA460.56 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002099.75
LogP ≤ 519.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[(2-{5-[3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]benzoic acid
CID 118548583
4-{[(2R)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-(4-fluorophenyl)propanoyl] amino}benzoic acid
CID 130202660
4-[(2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]-2-fluorobenzoic acid
CID 130202662
US10214512, Example 5-a
CID 139268668
4-{[(2S)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-(4-fluorophenyl)propanoyl] amino}benzoic acid
CID 130202636
4-{[(2R)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-phenylpropanoyl]amino} benzoic acid
CID 118542532
4-{[(2R)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl] amino}benzoic acid
CID 118548576
4-[(2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]-2-methylbenzoic acid
CID 118548585
US10214512, Example 4-a
CID 139268666
4-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-carbonyl]amino]benzoic acid
CID 122424175
3-chloro-4-[(2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]benzoic acid
CID 118542461
4-{[(2S)-2-{5-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxidopyridin-2-yl}-3-phenylpropanoyl]amino} benzoic acid
CID 118542500

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (CID 160958624) is 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is SWSLXFJLZXPYSJ-WJYZFCPPSA-N. The full InChI is InChI=1S/2C28H21ClN6O4.2C27H19ClF2N2O4/c2*29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38;2*28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h2*1-13,15-17,24H,14H2,(H,31,36)(H,37,38);2*1-13,15,20H,14H2,(H,31,33)(H,34,35)/t2*24-;2*20-/m1010/s1.
What are the key properties of 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 2099.75 g/mol, XLogP of 19.72, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2R)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid;4-[[(2S)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 160958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).