1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C33H30F2N6O2 — CID 54675188

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C)CC1
InChIInChI=1S/C33H30F2N6O2/c1-21-38-30-19-37-29-10-8-22(17-26(29)31(30)41(21)24-11-15-39(2)16-12-24)5-3-13-36-32(42)25-6-4-14-40(33(25)43)20-23-7-9-27(34)28(35)18-23/h4,6-10,14,17-19,24H,11-13,15-16,20H2,1-2H3,(H,36,42)
InChIKeyXIIYVVGMXCOESU-UHFFFAOYSA-N
MW580.64 g/mol
LogP4.43
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 54675188) has the molecular formula C33H30F2N6O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID54675188
Molecular FormulaC33H30F2N6O2
Molecular Weight580.64 g/mol
Exact Mass580.24
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C)CC1
InChIInChI=1S/C33H30F2N6O2/c1-21-38-30-19-37-29-10-8-22(17-26(29)31(30)41(21)24-11-15-39(2)16-12-24)5-3-13-36-32(42)25-6-4-14-40(33(25)43)20-23-7-9-27(34)28(35)18-23/h4,6-10,14,17-19,24H,11-13,15-16,20H2,1-2H3,(H,36,42)
InChIKeyXIIYVVGMXCOESU-UHFFFAOYSA-N
XLogP4.43
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 54675188) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is Cc1nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCN(C)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is XIIYVVGMXCOESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2/c1-21-38-30-19-37-29-10-8-22(17-26(29)31(30)41(21)24-11-15-39(2)16-12-24)5-3-13-36-32(42)25-6-4-14-40(33(25)43)20-23-7-9-27(34)28(35)18-23/h4,6-10,14,17-19,24H,11-13,15-16,20H2,1-2H3,(H,36,42).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 54675188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).