tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane

C57H59Cl2F7N10O9 — CID 159843272

About tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane

tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane (PubChem CID 159843272) has the molecular formula C57H59Cl2F7N10O9 and a molecular weight of 1233.06 g/mol. Its IUPAC name is tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane
• PubChem CID: 159843272
• Molecular Formula: C57H59Cl2F7N10O9
• Molecular Weight: 1233.06 g/mol
• Exact Mass: 1231.38
• IUPAC Name: tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.O=C(O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.[2H]CF
• InChI: InChI=1S/C28H27ClF3N5O4.C15H8ClF3N2O3.C13H21N3O2.CH3F/c1-14-8-21(36-26(39)41-27(3,4)5)35-15(2)19(14)13-34-25(38)23-24(28(30,31)32)37-22(40-23)10-16-6-7-20-17(9-16)11-18(29)12-33-20;16-9-5-8-3-7(1-2-10(8)20-6-9)4-11-21-13(15(17,18)19)12(24-11)14(22)23;1-8-6-11(15-9(2)10(8)7-14)16-12(17)18-13(3,4)5;1-2/h6-9,11-12H,10,13H2,1-5H3,(H,34,38)(H,35,36,39);1-3,5-6H,4H2,(H,22,23);6H,7,14H2,1-5H3,(H,15,16,17);1H3/i;;;1D
• InChIKey: NOYPTONKJKCFPB-PBJKEDEQSA-N
• XLogP: 14.05
• TPSA: 272.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.06
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane?

The IUPAC name of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane (CID 159843272) is tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane.

What is the SMILES notation for tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane?

The canonical SMILES for tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.O=C(O)c1oc(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.[2H]CF.

What is the InChIKey of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane?

The InChIKey is NOYPTONKJKCFPB-PBJKEDEQSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4.C15H8ClF3N2O3.C13H21N3O2.CH3F/c1-14-8-21(36-26(39)41-27(3,4)5)35-15(2)19(14)13-34-25(38)23-24(28(30,31)32)37-22(40-23)10-16-6-7-20-17(9-16)11-18(29)12-33-20;16-9-5-8-3-7(1-2-10(8)20-6-9)4-11-21-13(15(17,18)19)12(24-11)14(22)23;1-8-6-11(15-9(2)10(8)7-14)16-12(17)18-13(3,4)5;1-2/h6-9,11-12H,10,13H2,1-5H3,(H,34,38)(H,35,36,39);1-3,5-6H,4H2,(H,22,23);6H,7,14H2,1-5H3,(H,15,16,17);1H3/i;;;1D.

What are the key properties of tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane?

tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane has a molecular weight of 1233.06 g/mol, XLogP of 14.05, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid;deuterio(fluoro)methane is sourced from PubChem (CID 159843272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).