4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid

C38H32ClFN8O4 — CID 167421619

IUPAC4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn([C@H](CC3CC3C(=O)N3CCC(c4ccccc4)C3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIInChI=1S/C38H32ClFN8O4/c39-31-11-13-33(47-22-41-43-44-47)35(36(31)40)27-10-12-32(48(52)21-27)34(46-20-29(18-42-46)24-6-8-25(9-7-24)38(50)51)17-28-16-30(28)37(49)45-15-14-26(19-45)23-4-2-1-3-5-23/h1-13,18,20-22,26,28,30,34H,14-17,19H2,(H,50,51)/t26?,28?,30?,34-/m1/s1
InChIKeyQDRATBJGHHDMMK-VIANUEBHSA-N
MW719.18 g/mol
LogP5.95
Rot. Bonds10

About 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421619) has the molecular formula C38H32ClFN8O4 and a molecular weight of 719.18 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid
PubChem CID167421619
Molecular FormulaC38H32ClFN8O4
Molecular Weight719.18 g/mol
Exact Mass718.22
IUPAC Name4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn([C@H](CC3CC3C(=O)N3CCC(c4ccccc4)C3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
InChIInChI=1S/C38H32ClFN8O4/c39-31-11-13-33(47-22-41-43-44-47)35(36(31)40)27-10-12-32(48(52)21-27)34(46-20-29(18-42-46)24-6-8-25(9-7-24)38(50)51)17-28-16-30(28)37(49)45-15-14-26(19-45)23-4-2-1-3-5-23/h1-13,18,20-22,26,28,30,34H,14-17,19H2,(H,50,51)/t26?,28?,30?,34-/m1/s1
InChIKeyQDRATBJGHHDMMK-VIANUEBHSA-N
XLogP5.95
TPSA145.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.18
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid (CID 167421619) is 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn([C@H](CC3CC3C(=O)N3CCC(c4ccccc4)C3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1.
What is the InChIKey of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is QDRATBJGHHDMMK-VIANUEBHSA-N. The full InChI is InChI=1S/C38H32ClFN8O4/c39-31-11-13-33(47-22-41-43-44-47)35(36(31)40)27-10-12-32(48(52)21-27)34(46-20-29(18-42-46)24-6-8-25(9-7-24)38(50)51)17-28-16-30(28)37(49)45-15-14-26(19-45)23-4-2-1-3-5-23/h1-13,18,20-22,26,28,30,34H,14-17,19H2,(H,50,51)/t26?,28?,30?,34-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid?
4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 719.18 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-[2-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).