8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C25H27F2N5O2 — CID 146466735

IUPAC8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOc1cc(F)c(C(C)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)cc1F
InChIInChI=1S/C25H27F2N5O2/c1-14-13-32(22-10-24(33)30(4)21-7-6-17(11-28)29-25(21)22)15(2)12-31(14)16(3)18-8-20(27)23(34-5)9-19(18)26/h6-10,14-16H,12-13H2,1-5H3/t14-,15+,16?/m1/s1
InChIKeyBQLIVRVAEXPDQR-YSPPHNQVSA-N
MW467.52 g/mol
LogP3.75
Rot. Bonds4

About 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466735) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466735
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOc1cc(F)c(C(C)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)cc1F
InChIInChI=1S/C25H27F2N5O2/c1-14-13-32(22-10-24(33)30(4)21-7-6-17(11-28)29-25(21)22)15(2)12-31(14)16(3)18-8-20(27)23(34-5)9-19(18)26/h6-10,14-16H,12-13H2,1-5H3/t14-,15+,16?/m1/s1
InChIKeyBQLIVRVAEXPDQR-YSPPHNQVSA-N
XLogP3.75
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466735) is 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is COc1cc(F)c(C(C)N2C[C@H](C)N(c3cc(=O)n(C)c4ccc(C#N)nc34)C[C@H]2C)cc1F.
What is the InChIKey of 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is BQLIVRVAEXPDQR-YSPPHNQVSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-14-13-32(22-10-24(33)30(4)21-7-6-17(11-28)29-25(21)22)15(2)12-31(14)16(3)18-8-20(27)23(34-5)9-19(18)26/h6-10,14-16H,12-13H2,1-5H3/t14-,15+,16?/m1/s1.
What are the key properties of 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 467.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[1-(2,5-difluoro-4-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).