2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine

C34H31Cl3F2N6 — CID 167688048

IUPAC2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine
SMILESCC1(C)CCc2c(N)cccc21.CC1(C)CCc2c(Nc3nc(Cl)c(C#N)cc3F)cccc21.N#Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C17H15ClFN3.C11H15N.C6HCl2FN2/c1-17(2)7-6-11-12(17)4-3-5-14(11)21-16-13(19)8-10(9-20)15(18)22-16;1-11(2)7-6-8-9(11)4-3-5-10(8)12;7-5-3(2-10)1-4(9)6(8)11-5/h3-5,8H,6-7H2,1-2H3,(H,21,22);3-5H,6-7,12H2,1-2H3;1H
InChIKeyWMVYYBFIRPMDFJ-UHFFFAOYSA-N
MW668.02 g/mol
LogP9.60
Rot. Bonds2

About 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine

2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine (PubChem CID 167688048) has the molecular formula C34H31Cl3F2N6 and a molecular weight of 668.02 g/mol. Its IUPAC name is 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine.

Molecular Properties

Compound Name2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine
PubChem CID167688048
Molecular FormulaC34H31Cl3F2N6
Molecular Weight668.02 g/mol
Exact Mass666.16
IUPAC Name2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine
SMILESCC1(C)CCc2c(N)cccc21.CC1(C)CCc2c(Nc3nc(Cl)c(C#N)cc3F)cccc21.N#Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C17H15ClFN3.C11H15N.C6HCl2FN2/c1-17(2)7-6-11-12(17)4-3-5-14(11)21-16-13(19)8-10(9-20)15(18)22-16;1-11(2)7-6-8-9(11)4-3-5-10(8)12;7-5-3(2-10)1-4(9)6(8)11-5/h3-5,8H,6-7H2,1-2H3,(H,21,22);3-5H,6-7,12H2,1-2H3;1H
InChIKeyWMVYYBFIRPMDFJ-UHFFFAOYSA-N
XLogP9.60
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.02
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-fluoro-6-[(6-methyl-2,3-dihydro-1H-inden-4-yl)amino]pyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;6-methyl-2,3-dihydro-1H-inden-4-amine
CID 167656589
3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
CID 167697189
2-chloro-5-fluoro-6-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carbonitrile
CID 164844386
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
CID 167654468
2-chloro-6-(2,3-dimethylanilino)-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dimethylphenyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
CID 167542184
2-chloro-5-fluoro-6-[(1-methylindol-4-yl)amino]pyridine-3-carbonitrile;5-fluoro-6-N-(1-methylindol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3,6-diamine;hydrazine;hydrate
CID 167585061
6-[[(1R,2S)-2-amino-1-(4-fluorophenyl)propyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 141442624
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridine-3,6-diamine
CID 152576373
2-chloro-N-(1,1-dimethyl-2,3-dihydroinden-4-yl)pyridine-3-carboxamide
CID 14535901
2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile
CID 123431756
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 130402631

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine?
The IUPAC name of 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine (CID 167688048) is 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine.
What is the SMILES notation for 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine?
The canonical SMILES for 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine is CC1(C)CCc2c(N)cccc21.CC1(C)CCc2c(Nc3nc(Cl)c(C#N)cc3F)cccc21.N#Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine?
The InChIKey is WMVYYBFIRPMDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3.C11H15N.C6HCl2FN2/c1-17(2)7-6-11-12(17)4-3-5-14(11)21-16-13(19)8-10(9-20)15(18)22-16;1-11(2)7-6-8-9(11)4-3-5-10(8)12;7-5-3(2-10)1-4(9)6(8)11-5/h3-5,8H,6-7H2,1-2H3,(H,21,22);3-5H,6-7,12H2,1-2H3;1H.
What are the key properties of 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine?
2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine has a molecular weight of 668.02 g/mol, XLogP of 9.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine is sourced from PubChem (CID 167688048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).