2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine

C42H54ClF3N8 — CID 158148481

IUPAC2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine
SMILESCC(C)Cc1cccc(C/N=C(\N)NC#N)c1.CC(C)Cc1ccnc(C(F)(F)F)c1.CC(C)Cc1ccnc(Cl)c1.[C-]#[N+]c1cc(CC(C)C)ccn1
InChIInChI=1S/C13H18N4.C10H12F3N.C10H12N2.C9H12ClN/c1-10(2)6-11-4-3-5-12(7-11)8-16-13(15)17-9-14;1-7(2)5-8-3-4-14-9(6-8)10(11,12)13;1-8(2)6-9-4-5-12-10(7-9)11-3;1-7(2)5-8-3-4-11-9(10)6-8/h3-5,7,10H,6,8H2,1-2H3,(H3,15,16,17);3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3
InChIKeyFUUOOOYAIJAHAW-UHFFFAOYSA-N
MW763.40 g/mol
LogP10.83
Rot. Bonds10

About 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine

2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine (PubChem CID 158148481) has the molecular formula C42H54ClF3N8 and a molecular weight of 763.40 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine
PubChem CID158148481
Molecular FormulaC42H54ClF3N8
Molecular Weight763.40 g/mol
Exact Mass762.41
IUPAC Name2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine
SMILESCC(C)Cc1cccc(C/N=C(\N)NC#N)c1.CC(C)Cc1ccnc(C(F)(F)F)c1.CC(C)Cc1ccnc(Cl)c1.[C-]#[N+]c1cc(CC(C)C)ccn1
InChIInChI=1S/C13H18N4.C10H12F3N.C10H12N2.C9H12ClN/c1-10(2)6-11-4-3-5-12(7-11)8-16-13(15)17-9-14;1-7(2)5-8-3-4-14-9(6-8)10(11,12)13;1-8(2)6-9-4-5-12-10(7-9)11-3;1-7(2)5-8-3-4-11-9(10)6-8/h3-5,7,10H,6,8H2,1-2H3,(H3,15,16,17);3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3
InChIKeyFUUOOOYAIJAHAW-UHFFFAOYSA-N
XLogP10.83
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.40
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Cdk9-IN-2
CID 49855228
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 50906614
5'-chloro-N6-(3-fluorobenzyl)-N2'-((1R,3S)-3-((methylamino)methyl)cyclopentyl)-2,4'-bipyridine-2',6-diamine
CID 50907863
N2'-(trans-4-aminocyclohexyl)-5'-chloro-N6-(3,5-difluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 50908321
4-N-[5-chloro-4-[6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50908322
5'-chloro-N6-(3-fluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 58127283
N2'-(trans-4-(aminomethyl)cyclohexyl)-5'-chloro-N6-(3-fluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 60142134
5'-chloro-N6-(3-fluorobenzyl)-N2'-(piperidin-4-yl)-2,4'-bipyridine-2',6-diamine
CID 60142135
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine
CID 66936924
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[2-[(3R)-piperidin-3-yl]ethyl]pyridin-2-amine
CID 66936931
N2'-(trans-4-aminocyclohexyl)-5'-chloro-5-fluoro-N6-(3-fluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 66936965
5'-chloro-N6-(3-fluorobenzyl)-N2'-methyl-2,4'-bipyridine-2',6-diamine
CID 66937018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine (CID 158148481) is 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine is CC(C)Cc1cccc(C/N=C(\N)NC#N)c1.CC(C)Cc1ccnc(C(F)(F)F)c1.CC(C)Cc1ccnc(Cl)c1.[C-]#[N+]c1cc(CC(C)C)ccn1.
What is the InChIKey of 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine?
The InChIKey is FUUOOOYAIJAHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.C10H12F3N.C10H12N2.C9H12ClN/c1-10(2)6-11-4-3-5-12(7-11)8-16-13(15)17-9-14;1-7(2)5-8-3-4-14-9(6-8)10(11,12)13;1-8(2)6-9-4-5-12-10(7-9)11-3;1-7(2)5-8-3-4-11-9(10)6-8/h3-5,7,10H,6,8H2,1-2H3,(H3,15,16,17);3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine?
2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine has a molecular weight of 763.40 g/mol, XLogP of 10.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 158148481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).