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

C30H35F2N5O2 — CID 164539603

IUPAC8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCc1ccc(N(CC2CCC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F
InChIInChI=1S/C30H35F2N5O2/c1-19-7-9-24(15-27(19)39-30(31)32)37(18-20-5-4-6-20)23-12-10-22(11-13-23)35(2)26-16-28(38)36(3)25-14-8-21(17-33)34-29(25)26/h7-9,14-16,20,22-23,30H,4-6,10-13,18H2,1-3H3
InChIKeyQXUULWXEXYCGBM-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.77
Rot. Bonds8

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

8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 164539603) has the molecular formula C30H35F2N5O2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID164539603
Molecular FormulaC30H35F2N5O2
Molecular Weight535.64 g/mol
Exact Mass535.28
IUPAC Name8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCc1ccc(N(CC2CCC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F
InChIInChI=1S/C30H35F2N5O2/c1-19-7-9-24(15-27(19)39-30(31)32)37(18-20-5-4-6-20)23-12-10-22(11-13-23)35(2)26-16-28(38)36(3)25-14-8-21(17-33)34-29(25)26/h7-9,14-16,20,22-23,30H,4-6,10-13,18H2,1-3H3
InChIKeyQXUULWXEXYCGBM-UHFFFAOYSA-N
XLogP5.77
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 164539603) is 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is Cc1ccc(N(CC2CCC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F.
What is the InChIKey of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is QXUULWXEXYCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O2/c1-19-7-9-24(15-27(19)39-30(31)32)37(18-20-5-4-6-20)23-12-10-22(11-13-23)35(2)26-16-28(38)36(3)25-14-8-21(17-33)34-29(25)26/h7-9,14-16,20,22-23,30H,4-6,10-13,18H2,1-3H3.
What are the key properties of 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 535.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 164539603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).