bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline

C86H101ClF12N20O6 — CID 158393229

IUPACbis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Cl)c(C#N)cc1F.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](N)CCCC3(F)F)c(F)cc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](N)CCCC3(F)F)c(F)cc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](NC(=O)OC(C)(C)C)CCCC3(F)F)c(F)cc2C#N)cc1
InChIInChI=1S/C24H28F3N5O2.2C19H22F3N5O.C17H20ClF3N4O2.C7H9N/c1-14-7-9-16(10-8-14)29-20-15(13-28)12-17(25)21(32-20)31-19-18(6-5-11-24(19,26)27)30-22(33)34-23(2,3)4;2*1-10-4-6-11(7-5-10)25-17-12(16(24)28)9-13(20)18(27-17)26-15-14(23)3-2-8-19(15,21)22;1-16(2,3)27-15(26)23-11-5-4-6-17(20,21)12(11)24-14-10(19)7-9(8-22)13(18)25-14;1-6-2-4-7(8)5-3-6/h7-10,12,18-19H,5-6,11H2,1-4H3,(H,30,33)(H2,29,31,32);2*4-7,9,14-15H,2-3,8,23H2,1H3,(H2,24,28)(H2,25,26,27);7,11-12H,4-6H2,1-3H3,(H,23,26)(H,24,25);2-5H,8H2,1H3/t18-,19-;2*14-,15-;11-,12-;/m0000./s1
InChIKeyGXFNVGZBAOLGGJ-ILQFWCKESA-N
MW1774.32 g/mol
LogP18.05
Rot. Bonds18

About bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline

bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline (PubChem CID 158393229) has the molecular formula C86H101ClF12N20O6 and a molecular weight of 1774.32 g/mol. Its IUPAC name is bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline.

Molecular Properties

Compound Namebis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline
PubChem CID158393229
Molecular FormulaC86H101ClF12N20O6
Molecular Weight1774.32 g/mol
Exact Mass1772.77
IUPAC Namebis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Cl)c(C#N)cc1F.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](N)CCCC3(F)F)c(F)cc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](N)CCCC3(F)F)c(F)cc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](NC(=O)OC(C)(C)C)CCCC3(F)F)c(F)cc2C#N)cc1
InChIInChI=1S/C24H28F3N5O2.2C19H22F3N5O.C17H20ClF3N4O2.C7H9N/c1-14-7-9-16(10-8-14)29-20-15(13-28)12-17(25)21(32-20)31-19-18(6-5-11-24(19,26)27)30-22(33)34-23(2,3)4;2*1-10-4-6-11(7-5-10)25-17-12(16(24)28)9-13(20)18(27-17)26-15-14(23)3-2-8-19(15,21)22;1-16(2,3)27-15(26)23-11-5-4-6-17(20,21)12(11)24-14-10(19)7-9(8-22)13(18)25-14;1-6-2-4-7(8)5-3-6/h7-10,12,18-19H,5-6,11H2,1-4H3,(H,30,33)(H2,29,31,32);2*4-7,9,14-15H,2-3,8,23H2,1H3,(H2,24,28)(H2,25,26,27);7,11-12H,4-6H2,1-3H3,(H,23,26)(H,24,25);2-5H,8H2,1H3/t18-,19-;2*14-,15-;11-,12-;/m0000./s1
InChIKeyGXFNVGZBAOLGGJ-ILQFWCKESA-N
XLogP18.05
TPSA424.25 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.32
LogP ≤ 518.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline?
The IUPAC name of bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline (CID 158393229) is bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline.
What is the SMILES notation for bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline?
The canonical SMILES for bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Cl)c(C#N)cc1F.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](N)CCCC3(F)F)c(F)cc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](N)CCCC3(F)F)c(F)cc2C(N)=O)cc1.Cc1ccc(Nc2nc(N[C@H]3[C@@H](NC(=O)OC(C)(C)C)CCCC3(F)F)c(F)cc2C#N)cc1.
What is the InChIKey of bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline?
The InChIKey is GXFNVGZBAOLGGJ-ILQFWCKESA-N. The full InChI is InChI=1S/C24H28F3N5O2.2C19H22F3N5O.C17H20ClF3N4O2.C7H9N/c1-14-7-9-16(10-8-14)29-20-15(13-28)12-17(25)21(32-20)31-19-18(6-5-11-24(19,26)27)30-22(33)34-23(2,3)4;2*1-10-4-6-11(7-5-10)25-17-12(16(24)28)9-13(20)18(27-17)26-15-14(23)3-2-8-19(15,21)22;1-16(2,3)27-15(26)23-11-5-4-6-17(20,21)12(11)24-14-10(19)7-9(8-22)13(18)25-14;1-6-2-4-7(8)5-3-6/h7-10,12,18-19H,5-6,11H2,1-4H3,(H,30,33)(H2,29,31,32);2*4-7,9,14-15H,2-3,8,23H2,1H3,(H2,24,28)(H2,25,26,27);7,11-12H,4-6H2,1-3H3,(H,23,26)(H,24,25);2-5H,8H2,1H3/t18-,19-;2*14-,15-;11-,12-;/m0000./s1.
What are the key properties of bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline?
bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline has a molecular weight of 1774.32 g/mol, XLogP of 18.05, 18 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide);tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1S,2S)-2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;4-methylaniline is sourced from PubChem (CID 158393229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).