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

C28H30ClF2N5O2 — CID 164539547

IUPAC6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCOc1cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)cc(F)c1F
InChIInChI=1S/C28H30ClF2N5O2/c1-34(27-20(14-32)28(37)35(2)22-10-11-24(29)33-26(22)27)17-6-8-18(9-7-17)36(15-16-4-5-16)19-12-21(30)25(31)23(13-19)38-3/h10-13,16-18H,4-9,15H2,1-3H3
InChIKeyXHXXIBIHMVISQX-UHFFFAOYSA-N
MW542.03 g/mol
LogP5.41
Rot. Bonds7

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

6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 164539547) has the molecular formula C28H30ClF2N5O2 and a molecular weight of 542.03 g/mol. Its IUPAC name is 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID164539547
Molecular FormulaC28H30ClF2N5O2
Molecular Weight542.03 g/mol
Exact Mass541.21
IUPAC Name6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCOc1cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)cc(F)c1F
InChIInChI=1S/C28H30ClF2N5O2/c1-34(27-20(14-32)28(37)35(2)22-10-11-24(29)33-26(22)27)17-6-8-18(9-7-17)36(15-16-4-5-16)19-12-21(30)25(31)23(13-19)38-3/h10-13,16-18H,4-9,15H2,1-3H3
InChIKeyXHXXIBIHMVISQX-UHFFFAOYSA-N
XLogP5.41
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 164539547) is 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)cc(F)c1F.
What is the InChIKey of 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is XHXXIBIHMVISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O2/c1-34(27-20(14-32)28(37)35(2)22-10-11-24(29)33-26(22)27)17-6-8-18(9-7-17)36(15-16-4-5-16)19-12-21(30)25(31)23(13-19)38-3/h10-13,16-18H,4-9,15H2,1-3H3.
What are the key properties of 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 542.03 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-[N-(cyclopropylmethyl)-3,4-difluoro-5-methoxyanilino]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 164539547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).