8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C31H35FN8O2 — CID 146466568

IUPAC8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1nc(C2CCN(C)CC2)no1
InChIInChI=1S/C31H35FN8O2/c1-19-18-40(20(2)17-39(19)26-15-27(41)38(4)25-10-9-24(16-33)34-28(25)26)29(21-5-7-23(32)8-6-21)31-35-30(36-42-31)22-11-13-37(3)14-12-22/h5-10,15,19-20,22,29H,11-14,17-18H2,1-4H3/t19-,20+,29?/m0/s1
InChIKeySEMTWQVJTCGGEY-XWZNDSGVSA-N
MW570.67 g/mol
LogP3.83
Rot. Bonds5

About 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466568) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466568
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC Name8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1nc(C2CCN(C)CC2)no1
InChIInChI=1S/C31H35FN8O2/c1-19-18-40(20(2)17-39(19)26-15-27(41)38(4)25-10-9-24(16-33)34-28(25)26)29(21-5-7-23(32)8-6-21)31-35-30(36-42-31)22-11-13-37(3)14-12-22/h5-10,15,19-20,22,29H,11-14,17-18H2,1-4H3/t19-,20+,29?/m0/s1
InChIKeySEMTWQVJTCGGEY-XWZNDSGVSA-N
XLogP3.83
TPSA107.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466568) is 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1nc(C2CCN(C)CC2)no1.
What is the InChIKey of 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is SEMTWQVJTCGGEY-XWZNDSGVSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-19-18-40(20(2)17-39(19)26-15-27(41)38(4)25-10-9-24(16-33)34-28(25)26)29(21-5-7-23(32)8-6-21)31-35-30(36-42-31)22-11-13-37(3)14-12-22/h5-10,15,19-20,22,29H,11-14,17-18H2,1-4H3/t19-,20+,29?/m0/s1.
What are the key properties of 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 570.67 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[(4-fluorophenyl)-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).