8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H31F2N5O4 — CID 168962781

IUPAC8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cccc3c2OC(F)(F)O3)CC1
InChIInChI=1S/C29H31F2N5O4/c1-28(2,3)40-34-25(20-7-6-8-23-27(20)39-29(30,31)38-23)17-9-12-19(13-10-17)35(4)22-15-24(37)36(5)21-14-11-18(16-32)33-26(21)22/h6-8,11,14-15,17,19H,9-10,12-13H2,1-5H3/b34-25-
InChIKeyRVRIFIVJDKMLGW-NQUVTRGKSA-N
MW551.59 g/mol
LogP5.34
Rot. Bonds5

About 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 168962781) has the molecular formula C29H31F2N5O4 and a molecular weight of 551.59 g/mol. Its IUPAC name is 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID168962781
Molecular FormulaC29H31F2N5O4
Molecular Weight551.59 g/mol
Exact Mass551.23
IUPAC Name8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cccc3c2OC(F)(F)O3)CC1
InChIInChI=1S/C29H31F2N5O4/c1-28(2,3)40-34-25(20-7-6-8-23-27(20)39-29(30,31)38-23)17-9-12-19(13-10-17)35(4)22-15-24(37)36(5)21-14-11-18(16-32)33-26(21)22/h6-8,11,14-15,17,19H,9-10,12-13H2,1-5H3/b34-25-
InChIKeyRVRIFIVJDKMLGW-NQUVTRGKSA-N
XLogP5.34
TPSA101.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 168962781) is 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cccc3c2OC(F)(F)O3)CC1.
What is the InChIKey of 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is RVRIFIVJDKMLGW-NQUVTRGKSA-N. The full InChI is InChI=1S/C29H31F2N5O4/c1-28(2,3)40-34-25(20-7-6-8-23-27(20)39-29(30,31)38-23)17-9-12-19(13-10-17)35(4)22-15-24(37)36(5)21-14-11-18(16-32)33-26(21)22/h6-8,11,14-15,17,19H,9-10,12-13H2,1-5H3/b34-25-.
What are the key properties of 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 551.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(Z)-C-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 168962781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).