3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile

C20H12ClFN4 — CID 59436072

IUPAC3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1nc2ccc(F)cc2c2c(Cl)nccc12
InChIInChI=1S/C20H12ClFN4/c1-11-2-3-12(10-23)8-17(11)26-20-14-6-7-24-19(21)18(14)15-9-13(22)4-5-16(15)25-20/h2-9H,1H3,(H,25,26)
InChIKeyUYCZIGWVBAXUQJ-UHFFFAOYSA-N
MW362.80 g/mol
LogP5.50
Rot. Bonds2

About 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile

3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile (PubChem CID 59436072) has the molecular formula C20H12ClFN4 and a molecular weight of 362.80 g/mol. Its IUPAC name is 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile
PubChem CID59436072
Molecular FormulaC20H12ClFN4
Molecular Weight362.80 g/mol
Exact Mass362.07
IUPAC Name3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1nc2ccc(F)cc2c2c(Cl)nccc12
InChIInChI=1S/C20H12ClFN4/c1-11-2-3-12(10-23)8-17(11)26-20-14-6-7-24-19(21)18(14)15-9-13(22)4-5-16(15)25-20/h2-9H,1H3,(H,25,26)
InChIKeyUYCZIGWVBAXUQJ-UHFFFAOYSA-N
XLogP5.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.80
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tpl2 Kinase Inhibitor
CID 9549300
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
4-(2-{[(2-Aminoquinolin-7-Yl)methyl]amino}ethyl)-2-Chlorobenzonitrile
CID 121250403
7-({[3-(5-Fluoropyridin-3-Yl)propyl]amino}methyl)quinolin-2-Amine
CID 121262526
7-({[3-(4-Methylpyridin-3-Yl)propyl]amino}methyl)quinolin-2-Amine
CID 124145849
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N-(3-chlorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 929366
7-(((3-(Pyridin-3-Yl)propyl)amino)methyl)quinolin-2-
CID 121596957
2-(2-chlorophenyl)-N-pyridin-4-ylquinazolin-4-amine
CID 3232645
2-(3-chlorophenyl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 9880709
N1-(7-(3-chlorophenyl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10125658

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile (CID 59436072) is 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1nc2ccc(F)cc2c2c(Cl)nccc12.
What is the InChIKey of 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile?
The InChIKey is UYCZIGWVBAXUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4/c1-11-2-3-12(10-23)8-17(11)26-20-14-6-7-24-19(21)18(14)15-9-13(22)4-5-16(15)25-20/h2-9H,1H3,(H,25,26).
What are the key properties of 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile?
3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile has a molecular weight of 362.80 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-9-fluorobenzo[c][2,6]naphthyridin-5-yl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 59436072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).