4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

C28H25ClF2N4O6 — CID 135205712

IUPAC4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C28H25ClF2N4O6/c1-40-10-9-23(26(37)33-19-6-3-16(4-7-19)27(38)39)34-15-24(41-2)22(12-25(34)36)21-11-18(29)5-8-20(21)17-13-32-35(14-17)28(30)31/h3-8,11-15,23,28H,9-10H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyKPDQGYYQHYCMAC-UHFFFAOYSA-N
MW586.98 g/mol
LogP5.35
Rot. Bonds11

About 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135205712) has the molecular formula C28H25ClF2N4O6 and a molecular weight of 586.98 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
PubChem CID135205712
Molecular FormulaC28H25ClF2N4O6
Molecular Weight586.98 g/mol
Exact Mass586.14
IUPAC Name4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C28H25ClF2N4O6/c1-40-10-9-23(26(37)33-19-6-3-16(4-7-19)27(38)39)34-15-24(41-2)22(12-25(34)36)21-11-18(29)5-8-20(21)17-13-32-35(14-17)28(30)31/h3-8,11-15,23,28H,9-10H2,1-2H3,(H,33,37)(H,38,39)
InChIKeyKPDQGYYQHYCMAC-UHFFFAOYSA-N
XLogP5.35
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.98
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135205712) is 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is COCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The InChIKey is KPDQGYYQHYCMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N4O6/c1-40-10-9-23(26(37)33-19-6-3-16(4-7-19)27(38)39)34-15-24(41-2)22(12-25(34)36)21-11-18(29)5-8-20(21)17-13-32-35(14-17)28(30)31/h3-8,11-15,23,28H,9-10H2,1-2H3,(H,33,37)(H,38,39).
What are the key properties of 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 586.98 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135205712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).