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

C21H18ClF2N5O — CID 150199769

IUPAC6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3ccc(F)c(F)c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H18ClF2N5O/c1-27-17-4-5-18(22)26-19(17)20(14(11-25)21(27)30)29-8-6-28(7-9-29)12-13-2-3-15(23)16(24)10-13/h2-5,10H,6-9,12H2,1H3
InChIKeyFPFJNUVPLKSHOP-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.06
Rot. Bonds3

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

6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150199769) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150199769
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3ccc(F)c(F)c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H18ClF2N5O/c1-27-17-4-5-18(22)26-19(17)20(14(11-25)21(27)30)29-8-6-28(7-9-29)12-13-2-3-15(23)16(24)10-13/h2-5,10H,6-9,12H2,1H3
InChIKeyFPFJNUVPLKSHOP-UHFFFAOYSA-N
XLogP3.06
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.06
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-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150199769) is 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(Cc3ccc(F)c(F)c3)CC2)c2nc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is FPFJNUVPLKSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-27-17-4-5-18(22)26-19(17)20(14(11-25)21(27)30)29-8-6-28(7-9-29)12-13-2-3-15(23)16(24)10-13/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 429.86 g/mol, XLogP of 3.06, 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-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150199769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).