2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide

C20H17F4N5O2 — CID 177101520

IUPAC2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide
SMILESO=C(Nc1cn[nH]c(=O)c1)c1cc2cc(F)c(F)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C20H17F4N5O2/c21-14-7-11-6-13(19(31)26-12-8-17(30)28-25-10-12)18(27-16(11)9-15(14)22)29-4-1-2-20(23,24)3-5-29/h6-10H,1-5H2,(H2,26,28,30,31)
InChIKeyJQJNPPOWHIRFMW-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.47
Rot. Bonds3

About 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide (PubChem CID 177101520) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide
PubChem CID177101520
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide
SMILESO=C(Nc1cn[nH]c(=O)c1)c1cc2cc(F)c(F)cc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C20H17F4N5O2/c21-14-7-11-6-13(19(31)26-12-8-17(30)28-25-10-12)18(27-16(11)9-15(14)22)29-4-1-2-20(23,24)3-5-29/h6-10H,1-5H2,(H2,26,28,30,31)
InChIKeyJQJNPPOWHIRFMW-UHFFFAOYSA-N
XLogP3.47
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide (CID 177101520) is 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide is O=C(Nc1cn[nH]c(=O)c1)c1cc2cc(F)c(F)cc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide?
The InChIKey is JQJNPPOWHIRFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c21-14-7-11-6-13(19(31)26-12-8-17(30)28-25-10-12)18(27-16(11)9-15(14)22)29-4-1-2-20(23,24)3-5-29/h6-10H,1-5H2,(H2,26,28,30,31).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 177101520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).