8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H27F2N5O — CID 146466595

IUPAC8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C29H27F2N5O/c1-3-24-18-35(29(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20)14-15-36(24)26-16-27(37)34(2)25-13-12-23(17-32)33-28(25)26/h4-13,16,24,29H,3,14-15,18H2,1-2H3/t24-/m1/s1
InChIKeyPWULEVRIMGHKCO-XMMPIXPASA-N
MW499.57 g/mol
LogP4.77
Rot. Bonds5

About 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466595) has the molecular formula C29H27F2N5O and a molecular weight of 499.57 g/mol. Its IUPAC name is 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466595
Molecular FormulaC29H27F2N5O
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C29H27F2N5O/c1-3-24-18-35(29(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20)14-15-36(24)26-16-27(37)34(2)25-13-12-23(17-32)33-28(25)26/h4-13,16,24,29H,3,14-15,18H2,1-2H3/t24-/m1/s1
InChIKeyPWULEVRIMGHKCO-XMMPIXPASA-N
XLogP4.77
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)-5-methyl-7-nitro-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 146466271
N-Benzhydryl-N-(2-{4-[cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-2-oxo-ethyl)-acetamide
CID 9982678
[4-(3,3-Diphenyl-acryloyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile
CID 10319288
[4-(2-{[Bis-(4-fluoro-phenyl)-methyl]-amino}-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10390185
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
[4-(3,3-Diphenyl-acryloyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10410007
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466104
8-[(2S,5R)-4-[(2-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466195
8-[(2S,5R)-4-[Bis(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 146466537
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529410
2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 46865537

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466595) is 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is PWULEVRIMGHKCO-XMMPIXPASA-N. The full InChI is InChI=1S/C29H27F2N5O/c1-3-24-18-35(29(19-4-8-21(30)9-5-19)20-6-10-22(31)11-7-20)14-15-36(24)26-16-27(37)34(2)25-13-12-23(17-32)33-28(25)26/h4-13,16,24,29H,3,14-15,18H2,1-2H3/t24-/m1/s1.
What are the key properties of 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 499.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).