6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C24H25ClFN5O — CID 150184206

IUPAC6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCC(C)C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
InChIInChI=1S/C24H25ClFN5O/c1-15(2)22(16-4-6-17(26)7-5-16)30-10-12-31(13-11-30)23-18(14-27)24(32)29(3)19-8-9-20(25)28-21(19)23/h4-9,15,22H,10-13H2,1-3H3
InChIKeyFMBHHAKUXKQGDW-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.12
Rot. Bonds4

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

6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150184206) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150184206
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCC(C)C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
InChIInChI=1S/C24H25ClFN5O/c1-15(2)22(16-4-6-17(26)7-5-16)30-10-12-31(13-11-30)23-18(14-27)24(32)29(3)19-8-9-20(25)28-21(19)23/h4-9,15,22H,10-13H2,1-3H3
InChIKeyFMBHHAKUXKQGDW-UHFFFAOYSA-N
XLogP4.12
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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
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-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466595
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529410
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-chloro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466515
US11866430, Example 217
CID 151840465
US11866430, Example 344
CID 149620524
US11866430, Example 281
CID 149840103
US11866430, Example 291
CID 149841557
US11866430, Example 289
CID 149908153

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150184206) is 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is CC(C)C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1.
What is the InChIKey of 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is FMBHHAKUXKQGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-15(2)22(16-4-6-17(26)7-5-16)30-10-12-31(13-11-30)23-18(14-27)24(32)29(3)19-8-9-20(25)28-21(19)23/h4-9,15,22H,10-13H2,1-3H3.
What are the key properties of 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 453.95 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[1-(4-fluorophenyl)-2-methylpropyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150184206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).