[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile

C26H28BFN6 — CID 174087798

IUPAC[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile
SMILESC/N=C/c1cc(-c2ccc3nc(N4CCC(B(C#N)C5(CCF)CC5)C4)ccc3n2)ccc1N
InChIInChI=1S/C26H28BFN6/c1-31-15-19-14-18(2-3-21(19)30)22-4-5-24-23(32-22)6-7-25(33-24)34-13-8-20(16-34)27(17-29)26(9-10-26)11-12-28/h2-7,14-15,20H,8-13,16,30H2,1H3/b31-15+
InChIKeyDHPCYQRECTYMCK-IBBHUPRXSA-N
MW454.36 g/mol
LogP4.96
Rot. Bonds7

About [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile

[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile (PubChem CID 174087798) has the molecular formula C26H28BFN6 and a molecular weight of 454.36 g/mol. Its IUPAC name is [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile.

Molecular Properties

Compound Name[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile
PubChem CID174087798
Molecular FormulaC26H28BFN6
Molecular Weight454.36 g/mol
Exact Mass454.25
IUPAC Name[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile
SMILESC/N=C/c1cc(-c2ccc3nc(N4CCC(B(C#N)C5(CCF)CC5)C4)ccc3n2)ccc1N
InChIInChI=1S/C26H28BFN6/c1-31-15-19-14-18(2-3-21(19)30)22-4-5-24-23(32-22)6-7-25(33-24)34-13-8-20(16-34)27(17-29)26(9-10-26)11-12-28/h2-7,14-15,20H,8-13,16,30H2,1H3/b31-15+
InChIKeyDHPCYQRECTYMCK-IBBHUPRXSA-N
XLogP4.96
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile
CID 174087800
6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2-methyl-4-(methyliminomethyl)pyridin-3-amine
CID 162433805
6-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-5-methoxy-2-(methyliminomethyl)pyridin-3-amine
CID 170011901
[cyclobutyl-[1-[6-(5-hydroxy-2,4-dimethyl-1,3-benzoxazol-6-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
CID 168977180
[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
CID 162433506
3-amino-6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 103468973
[ethyl-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)thieno[2,3-b]pyridin-6-yl]pyrrolidin-3-yl]boranyl]formonitrile
CID 177202465
4-fluoro-6-[6-[(3S)-3-[[1-(fluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2-methyl-1,3-benzoxazol-5-ol
CID 168978070
4-fluoro-2-methyl-6-[6-[3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-1,3-benzoxazol-5-ol
CID 168977590
1-[5-amino-6-(2-methylpropoxy)-2-pyridinyl]-4-methylpiperidin-3-ol
CID 102955460
1-[6-(2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-3-(2-methylpropyl)piperidine-4-carbonitrile
CID 123461768
1-[1-(6-aminoquinolin-2-yl)pyrrolidin-3-yl]ethanol
CID 112624178

Frequently Asked Questions

What is the IUPAC name of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile?
The IUPAC name of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile (CID 174087798) is [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile.
What is the SMILES notation for [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile?
The canonical SMILES for [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile is C/N=C/c1cc(-c2ccc3nc(N4CCC(B(C#N)C5(CCF)CC5)C4)ccc3n2)ccc1N.
What is the InChIKey of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile?
The InChIKey is DHPCYQRECTYMCK-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H28BFN6/c1-31-15-19-14-18(2-3-21(19)30)22-4-5-24-23(32-22)6-7-25(33-24)34-13-8-20(16-34)27(17-29)26(9-10-26)11-12-28/h2-7,14-15,20H,8-13,16,30H2,1H3/b31-15+.
What are the key properties of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile?
[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile has a molecular weight of 454.36 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-[1-(2-fluoroethyl)cyclopropyl]boranyl]formonitrile is sourced from PubChem (CID 174087798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).