tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate

C33H36ClFN8O2 — CID 140819602

About tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 140819602) has the molecular formula C33H36ClFN8O2 and a molecular weight of 632.16 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 140819602
• Molecular Formula: C33H36ClFN8O2
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.27
• IUPAC Name: tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC3CCCC[C@@H]3NC(=O)OC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C33H36ClFN8O2/c1-33(2,3)45-32(44)40-27-7-5-4-6-26(27)39-29-20(16-36)17-37-31-24(29)14-22(15-25(31)34)38-30(19-8-10-21(35)11-9-19)28-18-43(42-41-28)23-12-13-23/h8-11,14-15,17-18,23,26-27,30,38H,4-7,12-13H2,1-3H3,(H,37,39)(H,40,44)/t26?,27-,30+/m0/s1/i30D
• InChIKey: UEESEXUNOKNQOZ-MPSZOJBFSA-N
• XLogP: 7.27
• TPSA: 129.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate (CID 140819602) is tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate is [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC3CCCC[C@@H]3NC(=O)OC(C)(C)C)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.

What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is UEESEXUNOKNQOZ-MPSZOJBFSA-N. The full InChI is InChI=1S/C33H36ClFN8O2/c1-33(2,3)45-32(44)40-27-7-5-4-6-26(27)39-29-20(16-36)17-37-31-24(29)14-22(15-25(31)34)38-30(19-8-10-21(35)11-9-19)28-18-43(42-41-28)23-12-13-23/h8-11,14-15,17-18,23,26-27,30,38H,4-7,12-13H2,1-3H3,(H,37,39)(H,40,44)/t26?,27-,30+/m0/s1/i30D.

What are the key properties of tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 632.16 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-[[8-chloro-3-cyano-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140819602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).