5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine

C25H28ClFN4 — CID 158004338

IUPAC5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine
SMILESNCC1CCC(Cc2cc(-c3cncc(NCc4cccc(F)c4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C25H28ClFN4/c26-25-16-31-22(9-17-4-6-18(12-28)7-5-17)11-24(25)20-10-23(15-29-14-20)30-13-19-2-1-3-21(27)8-19/h1-3,8,10-11,14-18,30H,4-7,9,12-13,28H2
InChIKeyFECJSOPUNHWBIN-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.86
Rot. Bonds7

About 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine

5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine (PubChem CID 158004338) has the molecular formula C25H28ClFN4 and a molecular weight of 438.98 g/mol. Its IUPAC name is 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine
PubChem CID158004338
Molecular FormulaC25H28ClFN4
Molecular Weight438.98 g/mol
Exact Mass438.20
IUPAC Name5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine
SMILESNCC1CCC(Cc2cc(-c3cncc(NCc4cccc(F)c4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C25H28ClFN4/c26-25-16-31-22(9-17-4-6-18(12-28)7-5-17)11-24(25)20-10-23(15-29-14-20)30-13-19-2-1-3-21(27)8-19/h1-3,8,10-11,14-18,30H,4-7,9,12-13,28H2
InChIKeyFECJSOPUNHWBIN-UHFFFAOYSA-N
XLogP5.86
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine with MolForge

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Related Compounds

BC-1215
CID 72201045
4-(2-Chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
CID 24897447
4-(2-Chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
CID 24897658
N-[(3-Chloropyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
4-[2-(4-Chloro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399649
Cdk9-IN-2
CID 49855228
N-[(2S)-2-amino-3-(2,3-dihydro-1H-indol-3-yl)propyl]-6-chloro-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-amine
CID 23646975
4-[2-(3-Chloro-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399361
2-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-ethylamine
CID 44399613
3-[5-(4-Chlorophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193499
8-(2,6-Dichlorophenyl)-4-(2,4-difluorophenyl)-7-hydroxy-2-piperidin-1-ium-4-yl-1,7-naphthyridin-7-ium
CID 136246396
8-chloro-11-(1-piperazinyl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 5255691

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine?
The IUPAC name of 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine (CID 158004338) is 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine?
The canonical SMILES for 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine is NCC1CCC(Cc2cc(-c3cncc(NCc4cccc(F)c4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine?
The InChIKey is FECJSOPUNHWBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4/c26-25-16-31-22(9-17-4-6-18(12-28)7-5-17)11-24(25)20-10-23(15-29-14-20)30-13-19-2-1-3-21(27)8-19/h1-3,8,10-11,14-18,30H,4-7,9,12-13,28H2.
What are the key properties of 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine?
5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine has a molecular weight of 438.98 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(aminomethyl)cyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 158004338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).