8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C25H25FN6O — CID 171904345

IUPAC8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC[C@H]1N(C)Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN6O/c1-16-14-32(11-10-21(16)30(2)15-17-4-6-18(26)7-5-17)24-20(13-28)25(33)31(3)22-9-8-19(12-27)29-23(22)24/h4-9,16,21H,10-11,14-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyNQJZXNKLVCZCHL-IIBYNOLFSA-N
MW444.51 g/mol
LogP3.16
Rot. Bonds4

About 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 171904345) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID171904345
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC[C@H]1N(C)Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN6O/c1-16-14-32(11-10-21(16)30(2)15-17-4-6-18(26)7-5-17)24-20(13-28)25(33)31(3)22-9-8-19(12-27)29-23(22)24/h4-9,16,21H,10-11,14-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyNQJZXNKLVCZCHL-IIBYNOLFSA-N
XLogP3.16
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
8-[(3R)-4-[(3,5-dimethylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529826
8-[(3R)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146530560
8-[(3R)-4-[(4-tert-butylphenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466226
5-methyl-8-[(3R)-3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466046
8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466697
8-[(3R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466256
7-fluoro-5-methyl-8-[(3R)-3-methylpiperazin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466278
4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 156754807
propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146466219
4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123482
8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529490

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 171904345) is 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC[C@H]1N(C)Cc1ccc(F)cc1.
What is the InChIKey of 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is NQJZXNKLVCZCHL-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-16-14-32(11-10-21(16)30(2)15-17-4-6-18(26)7-5-17)24-20(13-28)25(33)31(3)22-9-8-19(12-27)29-23(22)24/h4-9,16,21H,10-11,14-15H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 444.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 171904345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).