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

C21H18Cl2FN5O — CID 150138084

IUPAC6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3cc(F)cc(Cl)c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H18Cl2FN5O/c1-27-17-2-3-18(23)26-19(17)20(16(11-25)21(27)30)29-6-4-28(5-7-29)12-13-8-14(22)10-15(24)9-13/h2-3,8-10H,4-7,12H2,1H3
InChIKeyFCRJFWRSCJZWBP-UHFFFAOYSA-N
MW446.31 g/mol
LogP3.57
Rot. Bonds3

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

6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150138084) has the molecular formula C21H18Cl2FN5O and a molecular weight of 446.31 g/mol. Its IUPAC name is 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150138084
Molecular FormulaC21H18Cl2FN5O
Molecular Weight446.31 g/mol
Exact Mass445.09
IUPAC Name6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3cc(F)cc(Cl)c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H18Cl2FN5O/c1-27-17-2-3-18(23)26-19(17)20(16(11-25)21(27)30)29-6-4-28(5-7-29)12-13-8-14(22)10-15(24)9-13/h2-3,8-10H,4-7,12H2,1H3
InChIKeyFCRJFWRSCJZWBP-UHFFFAOYSA-N
XLogP3.57
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150138084) is 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(Cc3cc(F)cc(Cl)c3)CC2)c2nc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is FCRJFWRSCJZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O/c1-27-17-2-3-18(23)26-19(17)20(16(11-25)21(27)30)29-6-4-28(5-7-29)12-13-8-14(22)10-15(24)9-13/h2-3,8-10H,4-7,12H2,1H3.
What are the key properties of 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 446.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[(3-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150138084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).