2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide

C23H20F2N6O2 — CID 169249741

IUPAC2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
SMILESNC(=O)c1nncc2[nH]c(-c3cc4ccccc4nc3N3CCCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C23H20F2N6O2/c24-23(25)6-3-8-31(9-7-23)22-14(10-13-4-1-2-5-15(13)29-22)16-11-18(32)19-17(28-16)12-27-30-20(19)21(26)33/h1-2,4-5,10-12H,3,6-9H2,(H2,26,33)(H,28,32)
InChIKeyYAUBCCRCKRCJDW-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.26
Rot. Bonds3

About 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide

2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide (PubChem CID 169249741) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
PubChem CID169249741
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide
SMILESNC(=O)c1nncc2[nH]c(-c3cc4ccccc4nc3N3CCCC(F)(F)CC3)cc(=O)c12
InChIInChI=1S/C23H20F2N6O2/c24-23(25)6-3-8-31(9-7-23)22-14(10-13-4-1-2-5-15(13)29-22)16-11-18(32)19-17(28-16)12-27-30-20(19)21(26)33/h1-2,4-5,10-12H,3,6-9H2,(H2,26,33)(H,28,32)
InChIKeyYAUBCCRCKRCJDW-UHFFFAOYSA-N
XLogP3.26
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?
The IUPAC name of 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide (CID 169249741) is 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide.
What is the SMILES notation for 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?
The canonical SMILES for 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide is NC(=O)c1nncc2[nH]c(-c3cc4ccccc4nc3N3CCCC(F)(F)CC3)cc(=O)c12.
What is the InChIKey of 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?
The InChIKey is YAUBCCRCKRCJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c24-23(25)6-3-8-31(9-7-23)22-14(10-13-4-1-2-5-15(13)29-22)16-11-18(32)19-17(28-16)12-27-30-20(19)21(26)33/h1-2,4-5,10-12H,3,6-9H2,(H2,26,33)(H,28,32).
What are the key properties of 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide?
2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-4-oxo-1H-pyrido[2,3-d]pyridazine-5-carboxamide is sourced from PubChem (CID 169249741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).