4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C27H25ClF2N4O6 — CID 162598087

IUPAC4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCC(C(=O)NC1(C)C=CC(C(=O)O)=CC1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O
InChIInChI=1S/C27H25ClF2N4O6/c1-4-19(23(36)31-27(2)9-7-14(8-10-27)26(37)38)34-13-20(39-3)18(12-21(34)35)17-11-15(28)5-6-16(17)24-32-33-25(40-24)22(29)30/h5-9,11-13,19,22H,4,10H2,1-3H3,(H,31,36)(H,37,38)
InChIKeyDTMSJGCVJYTACA-UHFFFAOYSA-N
MW574.97 g/mol
LogP4.96
Rot. Bonds9

About 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid

4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 162598087) has the molecular formula C27H25ClF2N4O6 and a molecular weight of 574.97 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID162598087
Molecular FormulaC27H25ClF2N4O6
Molecular Weight574.97 g/mol
Exact Mass574.14
IUPAC Name4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCC(C(=O)NC1(C)C=CC(C(=O)O)=CC1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O
InChIInChI=1S/C27H25ClF2N4O6/c1-4-19(23(36)31-27(2)9-7-14(8-10-27)26(37)38)34-13-20(39-3)18(12-21(34)35)17-11-15(28)5-6-16(17)24-32-33-25(40-24)22(29)30/h5-9,11-13,19,22H,4,10H2,1-3H3,(H,31,36)(H,37,38)
InChIKeyDTMSJGCVJYTACA-UHFFFAOYSA-N
XLogP4.96
TPSA136.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.97
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxopentyl]pyridine-2-carboxamide
CID 158742390
2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoic acid
CID 147065707
5-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-hydroxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]pyridine-2-carboxamide
CID 155468227
2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
CID 135205934
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid
CID 168873663
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(4-methylphenyl)butanamide
CID 138656592
4-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-oxo-2,6-dihydropyridin-1-yl]-4-methoxybutanoyl]amino]benzoic acid
CID 154021227
(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane
CID 145050270
2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
CID 135205913
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
CID 135205723
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 162598087) is 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid is CCC(C(=O)NC1(C)C=CC(C(=O)O)=CC1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is DTMSJGCVJYTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O6/c1-4-19(23(36)31-27(2)9-7-14(8-10-27)26(37)38)34-13-20(39-3)18(12-21(34)35)17-11-15(28)5-6-16(17)24-32-33-25(40-24)22(29)30/h5-9,11-13,19,22H,4,10H2,1-3H3,(H,31,36)(H,37,38).
What are the key properties of 4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
4-[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 574.97 g/mol, XLogP of 4.96, 9 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-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 162598087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).