8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H32FN5O2 — CID 164539842

IUPAC8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOc1cc(N(CC2CC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)ccc1F
InChIInChI=1S/C28H32FN5O2/c1-32(25-15-27(35)33(2)24-13-6-19(16-30)31-28(24)25)20-7-9-21(10-8-20)34(17-18-4-5-18)22-11-12-23(29)26(14-22)36-3/h6,11-15,18,20-21H,4-5,7-10,17H2,1-3H3
InChIKeyQQSNVWPWLJEMII-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.62
Rot. Bonds7

About 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 164539842) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID164539842
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOc1cc(N(CC2CC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)ccc1F
InChIInChI=1S/C28H32FN5O2/c1-32(25-15-27(35)33(2)24-13-6-19(16-30)31-28(24)25)20-7-9-21(10-8-20)34(17-18-4-5-18)22-11-12-23(29)26(14-22)36-3/h6,11-15,18,20-21H,4-5,7-10,17H2,1-3H3
InChIKeyQQSNVWPWLJEMII-UHFFFAOYSA-N
XLogP4.62
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 164539842) is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is COc1cc(N(CC2CC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)ccc1F.
What is the InChIKey of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is QQSNVWPWLJEMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-32(25-15-27(35)33(2)24-13-6-19(16-30)31-28(24)25)20-7-9-21(10-8-20)34(17-18-4-5-18)22-11-12-23(29)26(14-22)36-3/h6,11-15,18,20-21H,4-5,7-10,17H2,1-3H3.
What are the key properties of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 489.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 164539842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).