8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H32F3N5O4 — CID 164539631

IUPAC8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2COCCO2)c2ccc(F)c(OC(F)F)c2)CC1
InChIInChI=1S/C29H32F3N5O4/c1-35(25-14-27(38)36(2)24-10-3-18(15-33)34-28(24)25)19-4-6-20(7-5-19)37(16-22-17-39-11-12-40-22)21-8-9-23(30)26(13-21)41-29(31)32/h3,8-10,13-14,19-20,22,29H,4-7,11-12,16-17H2,1-2H3
InChIKeyDQNWJJKOYHNBAR-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.22
Rot. Bonds8

About 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 164539631) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID164539631
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2COCCO2)c2ccc(F)c(OC(F)F)c2)CC1
InChIInChI=1S/C29H32F3N5O4/c1-35(25-14-27(38)36(2)24-10-3-18(15-33)34-28(24)25)19-4-6-20(7-5-19)37(16-22-17-39-11-12-40-22)21-8-9-23(30)26(13-21)41-29(31)32/h3,8-10,13-14,19-20,22,29H,4-7,11-12,16-17H2,1-2H3
InChIKeyDQNWJJKOYHNBAR-UHFFFAOYSA-N
XLogP4.22
TPSA92.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 164539631) is 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2COCCO2)c2ccc(F)c(OC(F)F)c2)CC1.
What is the InChIKey of 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is DQNWJJKOYHNBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c1-35(25-14-27(38)36(2)24-10-3-18(15-33)34-28(24)25)19-4-6-20(7-5-19)37(16-22-17-39-11-12-40-22)21-8-9-23(30)26(13-21)41-29(31)32/h3,8-10,13-14,19-20,22,29H,4-7,11-12,16-17H2,1-2H3.
What are the key properties of 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 571.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[3-(difluoromethoxy)-N-(1,4-dioxan-2-ylmethyl)-4-fluoroanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 164539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).