6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile

C22H14BrClFN5 — CID 175257756

IUPAC6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2cnc(NCc3cccc(Br)c3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H14BrClFN5/c23-15-3-1-2-13(6-15)10-28-21-8-17-20(12-29-21)27-11-14(9-26)22(17)30-16-4-5-19(25)18(24)7-16/h1-8,11-12H,10H2,(H,27,30)(H,28,29)
InChIKeyQOZNRRLRVWBGIB-UHFFFAOYSA-N
MW482.74 g/mol
LogP6.41
Rot. Bonds5

About 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile

6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile (PubChem CID 175257756) has the molecular formula C22H14BrClFN5 and a molecular weight of 482.74 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile
PubChem CID175257756
Molecular FormulaC22H14BrClFN5
Molecular Weight482.74 g/mol
Exact Mass481.01
IUPAC Name6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile
SMILESN#Cc1cnc2cnc(NCc3cccc(Br)c3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H14BrClFN5/c23-15-3-1-2-13(6-15)10-28-21-8-17-20(12-29-21)27-11-14(9-26)22(17)30-16-4-5-19(25)18(24)7-16/h1-8,11-12H,10H2,(H,27,30)(H,28,29)
InChIKeyQOZNRRLRVWBGIB-UHFFFAOYSA-N
XLogP6.41
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile (CID 175257756) is 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile is N#Cc1cnc2cnc(NCc3cccc(Br)c3)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile?
The InChIKey is QOZNRRLRVWBGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClFN5/c23-15-3-1-2-13(6-15)10-28-21-8-17-20(12-29-21)27-11-14(9-26)22(17)30-16-4-5-19(25)18(24)7-16/h1-8,11-12H,10H2,(H,27,30)(H,28,29).
What are the key properties of 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile?
6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile has a molecular weight of 482.74 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 175257756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).