6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid

C26H18F2N4O4 — CID 67476223

IUPAC6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid
SMILESCc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(C(=O)O)cc12
InChIInChI=1S/C26H18F2N4O4/c1-15-17(5-7-23-19(15)10-18(11-31-23)26(35)36)3-2-8-30-24(33)20-12-29-14-32(25(20)34)13-16-4-6-21(27)22(28)9-16/h4-7,9-12,14H,8,13H2,1H3,(H,30,33)(H,35,36)
InChIKeyGQLWOSJFKCEPDL-UHFFFAOYSA-N
MW488.45 g/mol
LogP2.91
Rot. Bonds5

About 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid

6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid (PubChem CID 67476223) has the molecular formula C26H18F2N4O4 and a molecular weight of 488.45 g/mol. Its IUPAC name is 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid
PubChem CID67476223
Molecular FormulaC26H18F2N4O4
Molecular Weight488.45 g/mol
Exact Mass488.13
IUPAC Name6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid
SMILESCc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(C(=O)O)cc12
InChIInChI=1S/C26H18F2N4O4/c1-15-17(5-7-23-19(15)10-18(11-31-23)26(35)36)3-2-8-30-24(33)20-12-29-14-32(25(20)34)13-16-4-6-21(27)22(28)9-16/h4-7,9-12,14H,8,13H2,1H3,(H,30,33)(H,35,36)
InChIKeyGQLWOSJFKCEPDL-UHFFFAOYSA-N
XLogP2.91
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid?
The IUPAC name of 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid (CID 67476223) is 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid is Cc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(C(=O)O)cc12.
What is the InChIKey of 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid?
The InChIKey is GQLWOSJFKCEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4/c1-15-17(5-7-23-19(15)10-18(11-31-23)26(35)36)3-2-8-30-24(33)20-12-29-14-32(25(20)34)13-16-4-6-21(27)22(28)9-16/h4-7,9-12,14H,8,13H2,1H3,(H,30,33)(H,35,36).
What are the key properties of 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid?
6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid has a molecular weight of 488.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]prop-1-ynyl]-5-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 67476223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).