4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid

C19H11F2N3O4 — CID 167492077

IUPAC4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
SMILESN#Cc1c(O)c(C(=O)CCC(=O)O)nc2c(-c3c(F)cncc3F)cccc12
InChIInChI=1S/C19H11F2N3O4/c20-12-7-23-8-13(21)16(12)10-3-1-2-9-11(6-22)19(28)18(24-17(9)10)14(25)4-5-15(26)27/h1-3,7-8,28H,4-5H2,(H,26,27)
InChIKeyLRSRVSZQUTVRMC-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.20
Rot. Bonds5

About 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid

4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid (PubChem CID 167492077) has the molecular formula C19H11F2N3O4 and a molecular weight of 383.31 g/mol. Its IUPAC name is 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
PubChem CID167492077
Molecular FormulaC19H11F2N3O4
Molecular Weight383.31 g/mol
Exact Mass383.07
IUPAC Name4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
SMILESN#Cc1c(O)c(C(=O)CCC(=O)O)nc2c(-c3c(F)cncc3F)cccc12
InChIInChI=1S/C19H11F2N3O4/c20-12-7-23-8-13(21)16(12)10-3-1-2-9-11(6-22)19(28)18(24-17(9)10)14(25)4-5-15(26)27/h1-3,7-8,28H,4-5H2,(H,26,27)
InChIKeyLRSRVSZQUTVRMC-UHFFFAOYSA-N
XLogP3.20
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
CID 167492175
4-(6-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167492067
4-(7-benzyl-4-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoic acid
CID 167491962
2-fluoro-6-naphthalen-1-ylbenzonitrile
CID 114898445
butanedioic acid;2-fluorobenzonitrile
CID 162076408
4-cyano-5-fluoropyridine-3-carbonyl chloride
CID 131125612
2-fluoro-6-(3-phenylpropanoyl)benzonitrile
CID 146010437
4-[4-cyano-6-[(2,6-dichloro-3-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 162742943
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
2-[N-(carboxymethyl)-2-cyano-3-fluoroanilino]acetic acid
CID 79513207
(3-cyano-7-fluorothieno[3,2-c]pyridin-2-yl)carbamic acid
CID 170165248
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid (CID 167492077) is 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid is N#Cc1c(O)c(C(=O)CCC(=O)O)nc2c(-c3c(F)cncc3F)cccc12.
What is the InChIKey of 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
The InChIKey is LRSRVSZQUTVRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O4/c20-12-7-23-8-13(21)16(12)10-3-1-2-9-11(6-22)19(28)18(24-17(9)10)14(25)4-5-15(26)27/h1-3,7-8,28H,4-5H2,(H,26,27).
What are the key properties of 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid has a molecular weight of 383.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-8-(3,5-difluoro-4-pyridinyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 167492077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).