bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane

C85H111ClF4N20O6 — CID 158209659

IUPACbis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2ccccc2)c(C#N)cc1F.NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccccc1.NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C23H28FN5O2.2C18H22FN5O.C17H22ClFN4O2.C6H7N.C2H6.CH4/c1-23(2,3)31-22(30)28-19-12-8-7-11-18(19)27-21-17(24)13-15(14-25)20(29-21)26-16-9-5-4-6-10-16;2*19-13-10-12(16(21)25)17(22-11-6-2-1-3-7-11)24-18(13)23-15-9-5-4-8-14(15)20;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;7-6-4-2-1-3-5-6;1-2;/h4-6,9-10,13,18-19H,7-8,11-12H2,1-3H3,(H,28,30)(H2,26,27,29);2*1-3,6-7,10,14-15H,4-5,8-9,20H2,(H2,21,25)(H2,22,23,24);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);1-5H,7H2;1-2H3;1H4/t18-,19+;2*14-,15+;12-,13+;;;/m1001.../s1
InChIKeyGBXNYPQLDMQNLC-XRRKBJIHSA-N
MW1620.40 g/mol
LogP17.50
Rot. Bonds18

About bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane

bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane (PubChem CID 158209659) has the molecular formula C85H111ClF4N20O6 and a molecular weight of 1620.40 g/mol. Its IUPAC name is bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane.

Molecular Properties

Compound Namebis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane
PubChem CID158209659
Molecular FormulaC85H111ClF4N20O6
Molecular Weight1620.40 g/mol
Exact Mass1618.86
IUPAC Namebis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2ccccc2)c(C#N)cc1F.NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccccc1.NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C23H28FN5O2.2C18H22FN5O.C17H22ClFN4O2.C6H7N.C2H6.CH4/c1-23(2,3)31-22(30)28-19-12-8-7-11-18(19)27-21-17(24)13-15(14-25)20(29-21)26-16-9-5-4-6-10-16;2*19-13-10-12(16(21)25)17(22-11-6-2-1-3-7-11)24-18(13)23-15-9-5-4-8-14(15)20;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;7-6-4-2-1-3-5-6;1-2;/h4-6,9-10,13,18-19H,7-8,11-12H2,1-3H3,(H,28,30)(H2,26,27,29);2*1-3,6-7,10,14-15H,4-5,8-9,20H2,(H2,21,25)(H2,22,23,24);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);1-5H,7H2;1-2H3;1H4/t18-,19+;2*14-,15+;12-,13+;;;/m1001.../s1
InChIKeyGBXNYPQLDMQNLC-XRRKBJIHSA-N
XLogP17.50
TPSA424.25 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.40
LogP ≤ 517.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane?
The IUPAC name of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane (CID 158209659) is bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane.
What is the SMILES notation for bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane?
The canonical SMILES for bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane is C.CC.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Nc2ccccc2)c(C#N)cc1F.NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccccc1.NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccccc1.Nc1ccccc1.
What is the InChIKey of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane?
The InChIKey is GBXNYPQLDMQNLC-XRRKBJIHSA-N. The full InChI is InChI=1S/C23H28FN5O2.2C18H22FN5O.C17H22ClFN4O2.C6H7N.C2H6.CH4/c1-23(2,3)31-22(30)28-19-12-8-7-11-18(19)27-21-17(24)13-15(14-25)20(29-21)26-16-9-5-4-6-10-16;2*19-13-10-12(16(21)25)17(22-11-6-2-1-3-7-11)24-18(13)23-15-9-5-4-8-14(15)20;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;7-6-4-2-1-3-5-6;1-2;/h4-6,9-10,13,18-19H,7-8,11-12H2,1-3H3,(H,28,30)(H2,26,27,29);2*1-3,6-7,10,14-15H,4-5,8-9,20H2,(H2,21,25)(H2,22,23,24);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);1-5H,7H2;1-2H3;1H4/t18-,19+;2*14-,15+;12-,13+;;;/m1001.../s1.
What are the key properties of bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane?
bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane has a molecular weight of 1620.40 g/mol, XLogP of 17.50, 18 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-anilino-5-fluoropyridine-3-carboxamide);aniline;tert-butyl N-[(1S,2R)-2-[(6-anilino-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate;ethane;methane is sourced from PubChem (CID 158209659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).