7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one

C25H24ClF4N5O3 — CID 146448286

IUPAC7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
SMILESCn1c2c(c(Nc3ccc(F)cc3C(F)(F)F)cc1=O)CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2
InChIInChI=1S/C25H24ClF4N5O3/c1-33-20-13-34(19-12-31-35(24(37)23(19)26)22-4-2-3-9-38-22)8-7-15(20)18(11-21(33)36)32-17-6-5-14(27)10-16(17)25(28,29)30/h5-6,10-12,22,32H,2-4,7-9,13H2,1H3
InChIKeyXMBCECZZKIKHFT-UHFFFAOYSA-N
MW553.94 g/mol
LogP4.76
Rot. Bonds4

About 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one

7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one (PubChem CID 146448286) has the molecular formula C25H24ClF4N5O3 and a molecular weight of 553.94 g/mol. Its IUPAC name is 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
PubChem CID146448286
Molecular FormulaC25H24ClF4N5O3
Molecular Weight553.94 g/mol
Exact Mass553.15
IUPAC Name7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
SMILESCn1c2c(c(Nc3ccc(F)cc3C(F)(F)F)cc1=O)CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2
InChIInChI=1S/C25H24ClF4N5O3/c1-33-20-13-34(19-12-31-35(24(37)23(19)26)22-4-2-3-9-38-22)8-7-15(20)18(11-21(33)36)32-17-6-5-14(27)10-16(17)25(28,29)30/h5-6,10-12,22,32H,2-4,7-9,13H2,1H3
InChIKeyXMBCECZZKIKHFT-UHFFFAOYSA-N
XLogP4.76
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.94
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one?
The IUPAC name of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one (CID 146448286) is 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one.
What is the SMILES notation for 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one?
The canonical SMILES for 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one is Cn1c2c(c(Nc3ccc(F)cc3C(F)(F)F)cc1=O)CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2.
What is the InChIKey of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one?
The InChIKey is XMBCECZZKIKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5O3/c1-33-20-13-34(19-12-31-35(24(37)23(19)26)22-4-2-3-9-38-22)8-7-15(20)18(11-21(33)36)32-17-6-5-14(27)10-16(17)25(28,29)30/h5-6,10-12,22,32H,2-4,7-9,13H2,1H3.
What are the key properties of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one?
7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one has a molecular weight of 553.94 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one is sourced from PubChem (CID 146448286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).