4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one

C27H18ClF2N7O — CID 86301539

IUPAC4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@H](Cc1ccc(F)cc1)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C27H18ClF2N7O/c28-18-3-8-24(37-15-31-34-35-37)21(13-18)17-9-10-36(26(38)12-17)25(11-16-1-4-19(29)5-2-16)27-32-22-7-6-20(30)14-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)/t25-/m1/s1
InChIKeyICZZLLALJDZBNX-RUZDIDTESA-N
MW529.94 g/mol
LogP5.13
Rot. Bonds6

About 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one

4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one (PubChem CID 86301539) has the molecular formula C27H18ClF2N7O and a molecular weight of 529.94 g/mol. Its IUPAC name is 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one
PubChem CID86301539
Molecular FormulaC27H18ClF2N7O
Molecular Weight529.94 g/mol
Exact Mass529.12
IUPAC Name4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@H](Cc1ccc(F)cc1)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C27H18ClF2N7O/c28-18-3-8-24(37-15-31-34-35-37)21(13-18)17-9-10-36(26(38)12-17)25(11-16-1-4-19(29)5-2-16)27-32-22-7-6-20(30)14-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)/t25-/m1/s1
InChIKeyICZZLLALJDZBNX-RUZDIDTESA-N
XLogP5.13
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one?
The IUPAC name of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one (CID 86301539) is 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@H](Cc1ccc(F)cc1)c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one?
The InChIKey is ICZZLLALJDZBNX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H18ClF2N7O/c28-18-3-8-24(37-15-31-34-35-37)21(13-18)17-9-10-36(26(38)12-17)25(11-16-1-4-19(29)5-2-16)27-32-22-7-6-20(30)14-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)/t25-/m1/s1.
What are the key properties of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one?
4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one has a molecular weight of 529.94 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-fluorophenyl)ethyl]pyridin-2-one is sourced from PubChem (CID 86301539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).