1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide

C28H23F2N3O3 — CID 67476235

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C28H23F2N3O3/c1-18(2)36-26-11-13-31-25-10-8-19(15-22(25)26)5-3-12-32-27(34)21-6-4-14-33(28(21)35)17-20-7-9-23(29)24(30)16-20/h4,6-11,13-16,18H,12,17H2,1-2H3,(H,32,34)
InChIKeyLDTYCPIQHHHNCK-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.29
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide (PubChem CID 67476235) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
PubChem CID67476235
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C28H23F2N3O3/c1-18(2)36-26-11-13-31-25-10-8-19(15-22(25)26)5-3-12-32-27(34)21-6-4-14-33(28(21)35)17-20-7-9-23(29)24(30)16-20/h4,6-11,13-16,18H,12,17H2,1-2H3,(H,32,34)
InChIKeyLDTYCPIQHHHNCK-UHFFFAOYSA-N
XLogP4.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(dimethylamino)ethoxy]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476237
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-piperidin-4-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide
CID 67476253
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476245
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 67476327
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 53495241
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
CID 67476350
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476284
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 44621953
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476171
N-[[4-[benzyl(methyl)amino]-3-cyanoquinolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 67478051
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
CID 44629090

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide (CID 67476235) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide is CC(C)Oc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?
The InChIKey is LDTYCPIQHHHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c1-18(2)36-26-11-13-31-25-10-8-19(15-22(25)26)5-3-12-32-27(34)21-6-4-14-33(28(21)35)17-20-7-9-23(29)24(30)16-20/h4,6-11,13-16,18H,12,17H2,1-2H3,(H,32,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(4-propan-2-yloxyquinolin-6-yl)prop-2-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 67476235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).