7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one

C26H26ClF4N5O3 — CID 155089696

IUPAC7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
SMILESCN(c1ccc(F)cc1C(F)(F)F)c1cc2c(n(C)c1=O)CN(c1cnn(C3CCCCO3)c(=O)c1Cl)CC2
InChIInChI=1S/C26H26ClF4N5O3/c1-33(18-7-6-16(28)12-17(18)26(29,30)31)19-11-15-8-9-35(14-21(15)34(2)24(19)37)20-13-32-36(25(38)23(20)27)22-5-3-4-10-39-22/h6-7,11-13,22H,3-5,8-10,14H2,1-2H3
InChIKeyGSUDJGJGDPFEBZ-UHFFFAOYSA-N
MW567.97 g/mol
LogP4.78
Rot. Bonds4

About 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-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]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one (PubChem CID 155089696) has the molecular formula C26H26ClF4N5O3 and a molecular weight of 567.97 g/mol. Its IUPAC name is 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-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]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
PubChem CID155089696
Molecular FormulaC26H26ClF4N5O3
Molecular Weight567.97 g/mol
Exact Mass567.17
IUPAC Name7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
SMILESCN(c1ccc(F)cc1C(F)(F)F)c1cc2c(n(C)c1=O)CN(c1cnn(C3CCCCO3)c(=O)c1Cl)CC2
InChIInChI=1S/C26H26ClF4N5O3/c1-33(18-7-6-16(28)12-17(18)26(29,30)31)19-11-15-8-9-35(14-21(15)34(2)24(19)37)20-13-32-36(25(38)23(20)27)22-5-3-4-10-39-22/h6-7,11-13,22H,3-5,8-10,14H2,1-2H3
InChIKeyGSUDJGJGDPFEBZ-UHFFFAOYSA-N
XLogP4.78
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.97
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-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]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one (CID 155089696) is 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-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]-3-[4-fluoro-N-methyl-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]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one is CN(c1ccc(F)cc1C(F)(F)F)c1cc2c(n(C)c1=O)CN(c1cnn(C3CCCCO3)c(=O)c1Cl)CC2.
What is the InChIKey of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one?
The InChIKey is GSUDJGJGDPFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF4N5O3/c1-33(18-7-6-16(28)12-17(18)26(29,30)31)19-11-15-8-9-35(14-21(15)34(2)24(19)37)20-13-32-36(25(38)23(20)27)22-5-3-4-10-39-22/h6-7,11-13,22H,3-5,8-10,14H2,1-2H3.
What are the key properties of 7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-3-[4-fluoro-N-methyl-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]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one has a molecular weight of 567.97 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 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]-3-[4-fluoro-N-methyl-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one is sourced from PubChem (CID 155089696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).