N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde

C55H47Cl2F3N16O5 — CID 158065225

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 158065225) has the molecular formula C55H47Cl2F3N16O5 and a molecular weight of 1139.99 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158065225
• Molecular Formula: C55H47Cl2F3N16O5
• Molecular Weight: 1139.99 g/mol
• Exact Mass: 1138.32
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(C#N)c3ncc(Cl)cc3c2)nc1C#N.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2cc(C#N)c3ncc(Cl)cc3c2)nc1C#N.O=CC(F)(F)F
• InChI: InChI=1S/C29H27ClN8O3.C24H19ClN8O.C2HF3O/c1-16-6-25(36-28(40)41-29(3,4)5)35-17(2)22(16)13-34-27(39)23-15-38(37-24(23)11-32)14-18-7-19-9-21(30)12-33-26(19)20(8-18)10-31;1-13-3-22(28)31-14(2)19(13)10-30-24(34)20-12-33(32-21(20)8-27)11-15-4-16-6-18(25)9-29-23(16)17(5-15)7-26;3-2(4,5)1-6/h6-9,12,15H,13-14H2,1-5H3,(H,34,39)(H,35,36,40);3-6,9,12H,10-11H2,1-2H3,(H2,28,31)(H,30,34);1H
• InChIKey: FLDIAUSQTXSBOR-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 321.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.99
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 158065225) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(C#N)c3ncc(Cl)cc3c2)nc1C#N.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2cc(C#N)c3ncc(Cl)cc3c2)nc1C#N.O=CC(F)(F)F.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is FLDIAUSQTXSBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O3.C24H19ClN8O.C2HF3O/c1-16-6-25(36-28(40)41-29(3,4)5)35-17(2)22(16)13-34-27(39)23-15-38(37-24(23)11-32)14-18-7-19-9-21(30)12-33-26(19)20(8-18)10-31;1-13-3-22(28)31-14(2)19(13)10-30-24(34)20-12-33(32-21(20)8-27)11-15-4-16-6-18(25)9-29-23(16)17(5-15)7-26;3-2(4,5)1-6/h6-9,12,15H,13-14H2,1-5H3,(H,34,39)(H,35,36,40);3-6,9,12H,10-11H2,1-2H3,(H2,28,31)(H,30,34);1H.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1139.99 g/mol, XLogP of 9.31, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;tert-butyl N-[5-[[[1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158065225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).