8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C30H31F3N6O3 — CID 164539628

IUPAC8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCOC2)c2ccc(F)c(OC(F)F)c2)CC1
InChIInChI=1S/C30H31F3N6O3/c1-37(28-23(15-35)29(40)38(2)25-10-3-19(14-34)36-27(25)28)20-4-6-21(7-5-20)39(16-18-11-12-41-17-18)22-8-9-24(31)26(13-22)42-30(32)33/h3,8-10,13,18,20-21,30H,4-7,11-12,16-17H2,1-2H3
InChIKeyFFHPJHQRFOPNFI-UHFFFAOYSA-N
MW580.61 g/mol
LogP4.71
Rot. Bonds8

About 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539628) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539628
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCOC2)c2ccc(F)c(OC(F)F)c2)CC1
InChIInChI=1S/C30H31F3N6O3/c1-37(28-23(15-35)29(40)38(2)25-10-3-19(14-34)36-27(25)28)20-4-6-21(7-5-20)39(16-18-11-12-41-17-18)22-8-9-24(31)26(13-22)42-30(32)33/h3,8-10,13,18,20-21,30H,4-7,11-12,16-17H2,1-2H3
InChIKeyFFHPJHQRFOPNFI-UHFFFAOYSA-N
XLogP4.71
TPSA107.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539628) is 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCOC2)c2ccc(F)c(OC(F)F)c2)CC1.
What is the InChIKey of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is FFHPJHQRFOPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-37(28-23(15-35)29(40)38(2)25-10-3-19(14-34)36-27(25)28)20-4-6-21(7-5-20)39(16-18-11-12-41-17-18)22-8-9-24(31)26(13-22)42-30(32)33/h3,8-10,13,18,20-21,30H,4-7,11-12,16-17H2,1-2H3.
What are the key properties of 8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[3-(difluoromethoxy)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 580.61 g/mol, XLogP of 4.71, 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)-4-fluoro-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).