4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid

C27H22ClF2N3O6 — CID 135205970

IUPAC4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnc(C(F)F)o2)cc1=O
InChIInChI=1S/C27H22ClF2N3O6/c1-3-20(25(35)32-16-7-4-14(5-8-16)27(36)37)33-13-22(38-2)19(11-23(33)34)18-10-15(28)6-9-17(18)21-12-31-26(39-21)24(29)30/h4-13,20,24H,3H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyQFFBKCKFGNVYBW-UHFFFAOYSA-N
MW557.94 g/mol
LogP6.06
Rot. Bonds9

About 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid

4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid (PubChem CID 135205970) has the molecular formula C27H22ClF2N3O6 and a molecular weight of 557.94 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
PubChem CID135205970
Molecular FormulaC27H22ClF2N3O6
Molecular Weight557.94 g/mol
Exact Mass557.12
IUPAC Name4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnc(C(F)F)o2)cc1=O
InChIInChI=1S/C27H22ClF2N3O6/c1-3-20(25(35)32-16-7-4-14(5-8-16)27(36)37)33-13-22(38-2)19(11-23(33)34)18-10-15(28)6-9-17(18)21-12-31-26(39-21)24(29)30/h4-13,20,24H,3H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyQFFBKCKFGNVYBW-UHFFFAOYSA-N
XLogP6.06
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.94
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid (CID 135205970) is 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid is CCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnc(C(F)F)o2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The InChIKey is QFFBKCKFGNVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N3O6/c1-3-20(25(35)32-16-7-4-14(5-8-16)27(36)37)33-13-22(38-2)19(11-23(33)34)18-10-15(28)6-9-17(18)21-12-31-26(39-21)24(29)30/h4-13,20,24H,3H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid has a molecular weight of 557.94 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-chloro-2-[2-(difluoromethyl)-1,3-oxazol-5-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid is sourced from PubChem (CID 135205970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).