2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile

C19H21FN4 — CID 60504847

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C19H21FN4/c20-17-6-5-7-18(16(17)12-21)22-13-15-8-9-19(23-14-15)24-10-3-1-2-4-11-24/h5-9,14,22H,1-4,10-11,13H2
InChIKeyWKVNAKDITGXDNV-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.08
Rot. Bonds4

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile

2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile (PubChem CID 60504847) has the molecular formula C19H21FN4 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile
PubChem CID60504847
Molecular FormulaC19H21FN4
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C19H21FN4/c20-17-6-5-7-18(16(17)12-21)22-13-15-8-9-19(23-14-15)24-10-3-1-2-4-11-24/h5-9,14,22H,1-4,10-11,13H2
InChIKeyWKVNAKDITGXDNV-UHFFFAOYSA-N
XLogP4.08
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
CID 9024491
2-fluoro-6-[(2-morpholin-4-yl-4-pyridinyl)methylamino]benzonitrile
CID 34001293
3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 56815452
3-chloro-5-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 56796844
5-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]pyridine-2-carbonitrile
CID 133335271
2-fluoro-6-(1,2-oxazol-4-ylmethylamino)benzonitrile
CID 60871325
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
1-(6-piperidin-1-yl-3-pyridinyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 56824519
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160
2-fluoro-6-[(1-propylpyrazol-4-yl)methylamino]benzonitrile
CID 103571361
2-(2-fluorophenyl)sulfanyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745356

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile (CID 60504847) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile?
The InChIKey is WKVNAKDITGXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4/c20-17-6-5-7-18(16(17)12-21)22-13-15-8-9-19(23-14-15)24-10-3-1-2-4-11-24/h5-9,14,22H,1-4,10-11,13H2.
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile?
2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile has a molecular weight of 324.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 60504847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).