4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C28H27FN6O2 — CID 153384400

IUPAC4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCOc1cccnc1C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(C)nc23)CC1
InChIInChI=1S/C28H27FN6O2/c1-18-6-11-22-24(32-18)27(21(17-30)28(36)33(22)2)35-15-13-34(14-16-35)26(19-7-9-20(29)10-8-19)25-23(37-3)5-4-12-31-25/h4-12,26H,13-16H2,1-3H3
InChIKeyNHOMMTJCVNPAJM-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.57
Rot. Bonds5

About 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 153384400) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID153384400
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCOc1cccnc1C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(C)nc23)CC1
InChIInChI=1S/C28H27FN6O2/c1-18-6-11-22-24(32-18)27(21(17-30)28(36)33(22)2)35-15-13-34(14-16-35)26(19-7-9-20(29)10-8-19)25-23(37-3)5-4-12-31-25/h4-12,26H,13-16H2,1-3H3
InChIKeyNHOMMTJCVNPAJM-UHFFFAOYSA-N
XLogP3.57
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150403546
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 161254525
1-butyl-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 170173342
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343
6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384427
8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034201
8-[(2S,5R)-4-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466232
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-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
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
8-[(3R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466256

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 153384400) is 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1cccnc1C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(C)nc23)CC1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is NHOMMTJCVNPAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-18-6-11-22-24(32-18)27(21(17-30)28(36)33(22)2)35-15-13-34(14-16-35)26(19-7-9-20(29)10-8-19)25-23(37-3)5-4-12-31-25/h4-12,26H,13-16H2,1-3H3.
What are the key properties of 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 498.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 153384400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).