6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline

C87H97Cl3F12N28O7 — CID 159544629

IUPAC6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Nc2cccc(-n3nccn3)c2)c(C#N)cc1F.N#Cc1cc(F)c(Cl)nc1Cl.NC(=O)c1cc(F)c(N[C@H]2[C@@H](N)CCCC2(F)F)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C25H27F3N8O2.C20H21F3N8O.C17H20ClF3N4O2.C11H20F2N2O2.C8H8N4.C6HCl2FN2/c1-24(2,3)38-23(37)33-19-8-5-9-25(27,28)20(19)34-22-18(26)12-15(14-29)21(35-22)32-16-6-4-7-17(13-16)36-30-10-11-31-36;21-14-10-13(17(25)32)18(28-11-3-1-4-12(9-11)31-26-7-8-27-31)30-19(14)29-16-15(24)5-2-6-20(16,22)23;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;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-3(2-10)1-4(9)6(8)11-5/h4,6-7,10-13,19-20H,5,8-9H2,1-3H3,(H,33,37)(H2,32,34,35);1,3-4,7-10,15-16H,2,5-6,24H2,(H2,25,32)(H2,28,29,30);7,11-12H,4-6H2,1-3H3,(H,23,26)(H,24,25);7-8H,4-6,14H2,1-3H3,(H,15,16);1-6H,9H2;1H/t19-,20-;15-,16-;11-,12-;7-,8-;;/m0000../s1
InChIKeyMEQKTTOXEWSSFT-KPJRLEQHSA-N
MW1981.26 g/mol
LogP16.99
Rot. Bonds17

About 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline

6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline (PubChem CID 159544629) has the molecular formula C87H97Cl3F12N28O7 and a molecular weight of 1981.26 g/mol. Its IUPAC name is 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline.

Molecular Properties

Compound Name6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline
PubChem CID159544629
Molecular FormulaC87H97Cl3F12N28O7
Molecular Weight1981.26 g/mol
Exact Mass1978.70
IUPAC Name6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Nc2cccc(-n3nccn3)c2)c(C#N)cc1F.N#Cc1cc(F)c(Cl)nc1Cl.NC(=O)c1cc(F)c(N[C@H]2[C@@H](N)CCCC2(F)F)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C25H27F3N8O2.C20H21F3N8O.C17H20ClF3N4O2.C11H20F2N2O2.C8H8N4.C6HCl2FN2/c1-24(2,3)38-23(37)33-19-8-5-9-25(27,28)20(19)34-22-18(26)12-15(14-29)21(35-22)32-16-6-4-7-17(13-16)36-30-10-11-31-36;21-14-10-13(17(25)32)18(28-11-3-1-4-12(9-11)31-26-7-8-27-31)30-19(14)29-16-15(24)5-2-6-20(16,22)23;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;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-3(2-10)1-4(9)6(8)11-5/h4,6-7,10-13,19-20H,5,8-9H2,1-3H3,(H,33,37)(H2,32,34,35);1,3-4,7-10,15-16H,2,5-6,24H2,(H2,25,32)(H2,28,29,30);7,11-12H,4-6H2,1-3H3,(H,23,26)(H,24,25);7-8H,4-6,14H2,1-3H3,(H,15,16);1-6H,9H2;1H/t19-,20-;15-,16-;11-,12-;7-,8-;;/m0000../s1
InChIKeyMEQKTTOXEWSSFT-KPJRLEQHSA-N
XLogP16.99
TPSA511.35 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.26
LogP ≤ 516.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline with MolForge

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Related Compounds

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335964
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-6-[[(1R,2S)-2-methylcyclohexyl]amino]pyridine-3-carbonitrile;2,6-dichloropyridine-3-carbonitrile;6-[[(1R,2S)-2-methylcyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carbonitrile;3-(triazol-2-yl)aniline
CID 159383899
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 71576960
2-(3-chloroanilino)-6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192978
6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 129192518
tert-butyl N-[2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]-6-hydroxycyclohexyl]carbamate
CID 123343933
2-[[(1R,2S)-2-aminocyclohexyl]amino]-6-[3-(triazol-2-yl)anilino]pyridine-3,5-dicarboxamide
CID 69284244
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 163456540
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
CID 67775148
6-[[(2S)-2-aminopropyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335824
3-tert-butylaniline;6-(3-tert-butylanilino)-2-chloro-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile
CID 167697189

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline?
The IUPAC name of 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline (CID 159544629) is 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline.
What is the SMILES notation for 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline?
The canonical SMILES for 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1nc(Nc2cccc(-n3nccn3)c2)c(C#N)cc1F.N#Cc1cc(F)c(Cl)nc1Cl.NC(=O)c1cc(F)c(N[C@H]2[C@@H](N)CCCC2(F)F)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline?
The InChIKey is MEQKTTOXEWSSFT-KPJRLEQHSA-N. The full InChI is InChI=1S/C25H27F3N8O2.C20H21F3N8O.C17H20ClF3N4O2.C11H20F2N2O2.C8H8N4.C6HCl2FN2/c1-24(2,3)38-23(37)33-19-8-5-9-25(27,28)20(19)34-22-18(26)12-15(14-29)21(35-22)32-16-6-4-7-17(13-16)36-30-10-11-31-36;21-14-10-13(17(25)32)18(28-11-3-1-4-12(9-11)31-26-7-8-27-31)30-19(14)29-16-15(24)5-2-6-20(16,22)23;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;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;9-7-2-1-3-8(6-7)12-10-4-5-11-12;7-5-3(2-10)1-4(9)6(8)11-5/h4,6-7,10-13,19-20H,5,8-9H2,1-3H3,(H,33,37)(H2,32,34,35);1,3-4,7-10,15-16H,2,5-6,24H2,(H2,25,32)(H2,28,29,30);7,11-12H,4-6H2,1-3H3,(H,23,26)(H,24,25);7-8H,4-6,14H2,1-3H3,(H,15,16);1-6H,9H2;1H/t19-,20-;15-,16-;11-,12-;7-,8-;;/m0000../s1.
What are the key properties of 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline?
6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline has a molecular weight of 1981.26 g/mol, XLogP of 16.99, 17 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;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-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]-3,3-difluorocyclohexyl]carbamate;2,6-dichloro-5-fluoropyridine-3-carbonitrile;3-(triazol-2-yl)aniline is sourced from PubChem (CID 159544629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).