2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine

C51H51Cl3F4N16O — CID 159916454

IUPAC2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine
SMILESCc1cc(C)n(-c2cc(C(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1.[C-]#[N+]c1cc(Cl)nc(-n2nc(C)cc2C)c1.[C-]#[N+]c1cc(Cl)nc(Cl)c1.[C-]#[N+]c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)c1
InChIInChI=1S/C17H21F2N5O.C17H19F2N5.C11H9ClN4.C6H2Cl2N2/c1-10-7-11(2)24(23-10)15-9-12(16(20)25)8-14(22-15)21-13-3-5-17(18,19)6-4-13;1-11-8-12(2)24(23-11)16-10-14(20-3)9-15(22-16)21-13-4-6-17(18,19)7-5-13;1-7-4-8(2)16(15-7)11-6-9(13-3)5-10(12)14-11;1-9-4-2-5(7)10-6(8)3-4/h7-9,13H,3-6H2,1-2H3,(H2,20,25)(H,21,22);8-10,13H,4-7H2,1-2H3,(H,21,22);4-6H,1-2H3;2-3H
InChIKeyNXVOQAXLXQCFIV-UHFFFAOYSA-N
MW1086.43 g/mol
LogP13.43
Rot. Bonds8

About 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine

2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine (PubChem CID 159916454) has the molecular formula C51H51Cl3F4N16O and a molecular weight of 1086.43 g/mol. Its IUPAC name is 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine.

Molecular Properties

Compound Name2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine
PubChem CID159916454
Molecular FormulaC51H51Cl3F4N16O
Molecular Weight1086.43 g/mol
Exact Mass1084.34
IUPAC Name2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine
SMILESCc1cc(C)n(-c2cc(C(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1.[C-]#[N+]c1cc(Cl)nc(-n2nc(C)cc2C)c1.[C-]#[N+]c1cc(Cl)nc(Cl)c1.[C-]#[N+]c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)c1
InChIInChI=1S/C17H21F2N5O.C17H19F2N5.C11H9ClN4.C6H2Cl2N2/c1-10-7-11(2)24(23-10)15-9-12(16(20)25)8-14(22-15)21-13-3-5-17(18,19)6-4-13;1-11-8-12(2)24(23-11)16-10-14(20-3)9-15(22-16)21-13-4-6-17(18,19)7-5-13;1-7-4-8(2)16(15-7)11-6-9(13-3)5-10(12)14-11;1-9-4-2-5(7)10-6(8)3-4/h7-9,13H,3-6H2,1-2H3,(H2,20,25)(H,21,22);8-10,13H,4-7H2,1-2H3,(H,21,22);4-6H,1-2H3;2-3H
InChIKeyNXVOQAXLXQCFIV-UHFFFAOYSA-N
XLogP13.43
TPSA185.25 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.43
LogP ≤ 513.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine with MolForge

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Related Compounds

3-amino-1-methylpyrrolidin-2-one;4-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;3-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]-4-pyridinyl]amino]-1-methylpyrrolidin-2-one
CID 158432553
2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-methylpyridine;2,6-dichloro-4-methylpyridine;4,4-difluorocyclohexan-1-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-methylpyridin-2-amine;3,5-dimethyl-1H-pyrazole
CID 160140660
6-chloro-2-N-(4,4-difluorocyclohexyl)-4-N-(2,2-dimethylpropyl)pyridine-2,4-diamine;2,6-dichloro-N-(2,2-dimethylpropyl)pyridin-4-amine;2-N-(4,4-difluorocyclohexyl)-4-N-(2,2-dimethylpropyl)-6-(3,5-dimethylpyrazol-1-yl)pyridine-2,4-diamine;2,2-dimethylpropan-1-amine;2,4,6-trichloropyridine
CID 160241969
4-aminochloranuidyl-1,1-difluorocyclohexane;2-amino-3-methylbutanamide;2-[[2-chloro-6-[(4,4-difluorocyclohexyl)amino]-4-pyridinyl]amino]-3-methylbutanamide;2-[(2,6-dichloro-4-pyridinyl)amino]-3-methylbutanamide;2-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]amino]-3-methylbutanamide;3,5-dimethyl-1H-pyrazole;2,4,6-trichloropyridine
CID 160993908
4-chloro-N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)pyridin-2-amine;1-[4-[2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 161947976
2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;4,4-difluorocyclohexan-1-amine;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-(trifluoromethyl)pyridin-2-amine;3,5-dimethyl-1H-pyrazole
CID 162115936
2-Aminopropanamide;2-[[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;3,4-difluoroaniline;2-[[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide
CID 157919829

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine?
The IUPAC name of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine (CID 159916454) is 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine.
What is the SMILES notation for 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine?
The canonical SMILES for 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine is Cc1cc(C)n(-c2cc(C(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1.[C-]#[N+]c1cc(Cl)nc(-n2nc(C)cc2C)c1.[C-]#[N+]c1cc(Cl)nc(Cl)c1.[C-]#[N+]c1cc(NC2CCC(F)(F)CC2)nc(-n2nc(C)cc2C)c1.
What is the InChIKey of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine?
The InChIKey is NXVOQAXLXQCFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O.C17H19F2N5.C11H9ClN4.C6H2Cl2N2/c1-10-7-11(2)24(23-10)15-9-12(16(20)25)8-14(22-15)21-13-3-5-17(18,19)6-4-13;1-11-8-12(2)24(23-11)16-10-14(20-3)9-15(22-16)21-13-4-6-17(18,19)7-5-13;1-7-4-8(2)16(15-7)11-6-9(13-3)5-10(12)14-11;1-9-4-2-5(7)10-6(8)3-4/h7-9,13H,3-6H2,1-2H3,(H2,20,25)(H,21,22);8-10,13H,4-7H2,1-2H3,(H,21,22);4-6H,1-2H3;2-3H.
What are the key properties of 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine?
2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine has a molecular weight of 1086.43 g/mol, XLogP of 13.43, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridine;2,6-dichloro-4-isocyanopyridine;2-[(4,4-difluorocyclohexyl)amino]-6-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-(4,4-difluorocyclohexyl)-6-(3,5-dimethylpyrazol-1-yl)-4-isocyanopyridin-2-amine is sourced from PubChem (CID 159916454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).