6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
C95H105BCl3F19N28O17 — CID 159847125
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)NC(CC(F)(F)F)C(N)=O.CCC(Nc1nc(Cl)c(C#N)cc1F)C(N)=O.CCC(Nc1nc(Nc2cnc3ccccc3c2)c(C#N)cc1F)C(N)=O.CCC(Nc1nc(Nc2cnc3ccccc3c2)c(C(N)=O)cc1F)C(N)=O.N#Cc1cc(F)c(Cl)nc1Cl.NC(=O)C(N)CC(F)(F)F.NC(=O)C(N)CC(F)(F)F.NC(CC(F)(F)F)C(=O)O.Nc1cnc2ccccc2c1.O=BC#CO
InChIInChI=1S/C19H19FN6O2.C19H17FN6O.C10H10ClFN4O.C9H15F3N2O3.C9H14F3NO4.C9H8N2.C6HCl2FN2.2C4H7F3N2O.C4H6F3NO2.C2HBO2/c1-2-14(17(22)28)25-19-13(20)8-12(16(21)27)18(26-19)24-11-7-10-5-3-4-6-15(10)23-9-11;1-2-15(17(22)27)25-19-14(20)8-12(9-21)18(26-19)24-13-7-11-5-3-4-6-16(11)23-10-13;1-2-7(9(14)17)15-10-6(12)3-5(4-13)8(11)16-10;1-8(2,3)17-7(16)14-5(6(13)15)4-9(10,11)12;1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12;10-8-5-7-3-1-2-4-9(7)11-6-8;7-5-3(2-10)1-4(9)6(8)11-5;3*5-4(6,7)1-2(8)3(9)10;4-2-1-3-5/h3-9,14H,2H2,1H3,(H2,21,27)(H2,22,28)(H2,24,25,26);3-8,10,15H,2H2,1H3,(H2,22,27)(H2,24,25,26);3,7H,2H2,1H3,(H2,14,17)(H,15,16);5H,4H2,1-3H3,(H2,13,15)(H,14,16);5H,4H2,1-3H3,(H,13,16)(H,14,15);1-6H,10H2;1H;2*2H,1,8H2,(H2,9,10);2H,1,8H2,(H,9,10);4H
InChIKeyNPLIEPWCUYYISJ-UHFFFAOYSA-N
MW2389.20 g/mol
LogP13.40
Rot. Bonds29
About 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 159847125) has the molecular formula C95H105BCl3F19N28O17 and a molecular weight of 2389.20 g/mol. Its IUPAC name is 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
Molecular Properties
| Compound Name | 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid |
|---|---|
| PubChem CID | 159847125 |
| Molecular Formula | C95H105BCl3F19N28O17 |
| Molecular Weight | 2389.20 g/mol |
| Exact Mass | 2386.71 |
| IUPAC Name | 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid |
| SMILES | CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)NC(CC(F)(F)F)C(N)=O.CCC(Nc1nc(Cl)c(C#N)cc1F)C(N)=O.CCC(Nc1nc(Nc2cnc3ccccc3c2)c(C#N)cc1F)C(N)=O.CCC(Nc1nc(Nc2cnc3ccccc3c2)c(C(N)=O)cc1F)C(N)=O.N#Cc1cc(F)c(Cl)nc1Cl.NC(=O)C(N)CC(F)(F)F.NC(=O)C(N)CC(F)(F)F.NC(CC(F)(F)F)C(=O)O.Nc1cnc2ccccc2c1.O=BC#CO |
| InChI | InChI=1S/C19H19FN6O2.C19H17FN6O.C10H10ClFN4O.C9H15F3N2O3.C9H14F3NO4.C9H8N2.C6HCl2FN2.2C4H7F3N2O.C4H6F3NO2.C2HBO2/c1-2-14(17(22)28)25-19-13(20)8-12(16(21)27)18(26-19)24-11-7-10-5-3-4-6-15(10)23-9-11;1-2-15(17(22)27)25-19-14(20)8-12(9-21)18(26-19)24-13-7-11-5-3-4-6-16(11)23-10-13;1-2-7(9(14)17)15-10-6(12)3-5(4-13)8(11)16-10;1-8(2,3)17-7(16)14-5(6(13)15)4-9(10,11)12;1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12;10-8-5-7-3-1-2-4-9(7)11-6-8;7-5-3(2-10)1-4(9)6(8)11-5;3*5-4(6,7)1-2(8)3(9)10;4-2-1-3-5/h3-9,14H,2H2,1H3,(H2,21,27)(H2,22,28)(H2,24,25,26);3-8,10,15H,2H2,1H3,(H2,22,27)(H2,24,25,26);3,7H,2H2,1H3,(H2,14,17)(H,15,16);5H,4H2,1-3H3,(H2,13,15)(H,14,16);5H,4H2,1-3H3,(H,13,16)(H,14,15);1-6H,10H2;1H;2*2H,1,8H2,(H2,9,10);2H,1,8H2,(H,9,10);4H |
| InChIKey | NPLIEPWCUYYISJ-UHFFFAOYSA-N |
| XLogP | 13.40 |
| TPSA | 816.02 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 163 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2389.20 |
| LogP ≤ 5 | 13.40 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 159847125) is 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)NC(CC(F)(F)F)C(N)=O.CCC(Nc1nc(Cl)c(C#N)cc1F)C(N)=O.CCC(Nc1nc(Nc2cnc3ccccc3c2)c(C#N)cc1F)C(N)=O.CCC(Nc1nc(Nc2cnc3ccccc3c2)c(C(N)=O)cc1F)C(N)=O.N#Cc1cc(F)c(Cl)nc1Cl.NC(=O)C(N)CC(F)(F)F.NC(=O)C(N)CC(F)(F)F.NC(CC(F)(F)F)C(=O)O.Nc1cnc2ccccc2c1.O=BC#CO.
What is the InChIKey of 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is NPLIEPWCUYYISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2.C19H17FN6O.C10H10ClFN4O.C9H15F3N2O3.C9H14F3NO4.C9H8N2.C6HCl2FN2.2C4H7F3N2O.C4H6F3NO2.C2HBO2/c1-2-14(17(22)28)25-19-13(20)8-12(16(21)27)18(26-19)24-11-7-10-5-3-4-6-15(10)23-9-11;1-2-15(17(22)27)25-19-14(20)8-12(9-21)18(26-19)24-13-7-11-5-3-4-6-16(11)23-10-13;1-2-7(9(14)17)15-10-6(12)3-5(4-13)8(11)16-10;1-8(2,3)17-7(16)14-5(6(13)15)4-9(10,11)12;1-8(2,3)17-7(16)13-5(6(14)15)4-9(10,11)12;10-8-5-7-3-1-2-4-9(7)11-6-8;7-5-3(2-10)1-4(9)6(8)11-5;3*5-4(6,7)1-2(8)3(9)10;4-2-1-3-5/h3-9,14H,2H2,1H3,(H2,21,27)(H2,22,28)(H2,24,25,26);3-8,10,15H,2H2,1H3,(H2,22,27)(H2,24,25,26);3,7H,2H2,1H3,(H2,14,17)(H,15,16);5H,4H2,1-3H3,(H2,13,15)(H,14,16);5H,4H2,1-3H3,(H,13,16)(H,14,15);1-6H,10H2;1H;2*2H,1,8H2,(H2,9,10);2H,1,8H2,(H,9,10);4H.
What are the key properties of 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 2389.20 g/mol, XLogP of 13.40, 29 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide;bis(2-amino-4,4,4-trifluorobutanamide);2-amino-4,4,4-trifluorobutanoic acid;tert-butyl N-(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamate;2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]butanamide;2-[[5-cyano-3-fluoro-6-(quinolin-3-ylamino)-2-pyridinyl]amino]butanamide;2,6-dichloro-5-fluoropyridine-3-carbonitrile;2-oxoboranylethynol;quinolin-3-amine;4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 159847125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159847125 — identifiers, structure, computed properties (public domain)
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