1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide

C34H32F2N6O2 — CID 54672791

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide
SMILESCC(C)N1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIInChI=1S/C34H32F2N6O2/c1-22(2)40-15-11-25(12-16-40)42-21-39-31-19-38-30-10-8-23(17-27(30)32(31)42)5-3-13-37-33(43)26-6-4-14-41(34(26)44)20-24-7-9-28(35)29(36)18-24/h4,6-10,14,17-19,21-22,25H,11-13,15-16,20H2,1-2H3,(H,37,43)
InChIKeyQKYAPLYPMNRRSN-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.90
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide (PubChem CID 54672791) has the molecular formula C34H32F2N6O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide
PubChem CID54672791
Molecular FormulaC34H32F2N6O2
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide
SMILESCC(C)N1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1
InChIInChI=1S/C34H32F2N6O2/c1-22(2)40-15-11-25(12-16-40)42-21-39-31-19-38-30-10-8-23(17-27(30)32(31)42)5-3-13-37-33(43)26-6-4-14-41(34(26)44)20-24-7-9-28(35)29(36)18-24/h4,6-10,14,17-19,21-22,25H,11-13,15-16,20H2,1-2H3,(H,37,43)
InChIKeyQKYAPLYPMNRRSN-UHFFFAOYSA-N
XLogP4.90
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.90
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]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide (CID 54672791) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide is CC(C)N1CCC(n2cnc3cnc4ccc(C#CCNC(=O)c5cccn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide?
The InChIKey is QKYAPLYPMNRRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N6O2/c1-22(2)40-15-11-25(12-16-40)42-21-39-31-19-38-30-10-8-23(17-27(30)32(31)42)5-3-13-37-33(43)26-6-4-14-41(34(26)44)20-24-7-9-28(35)29(36)18-24/h4,6-10,14,17-19,21-22,25H,11-13,15-16,20H2,1-2H3,(H,37,43).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 4.90, 6 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]-2-oxo-N-[3-[1-(1-propan-2-ylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]prop-2-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 54672791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).