tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate

C34H36F3N9O3 — CID 123910998

About tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 123910998) has the molecular formula C34H36F3N9O3 and a molecular weight of 675.72 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
• PubChem CID: 123910998
• Molecular Formula: C34H36F3N9O3
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.29
• IUPAC Name: tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate
• SMILES: Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H36F3N9O3/c1-20-26(27-12-15-39-46(27)25-10-8-23(38)9-11-25)19-45-29(28(20)21-6-5-7-22(18-21)34(35,36)37)41-30(43-45)42-31(47)40-24-13-16-44(17-14-24)32(48)49-33(2,3)4/h5-12,15,18-19,24H,13-14,16-17,38H2,1-4H3,(H2,40,42,43,47)
• InChIKey: NJRMGLXZGFFENL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 144.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate (CID 123910998) is tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate is Cc1c(-c2ccnn2-c2ccc(N)cc2)cn2nc(NC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?

The InChIKey is NJRMGLXZGFFENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N9O3/c1-20-26(27-12-15-39-46(27)25-10-8-23(38)9-11-25)19-45-29(28(20)21-6-5-7-22(18-21)34(35,36)37)41-30(43-45)42-31(47)40-24-13-16-44(17-14-24)32(48)49-33(2,3)4/h5-12,15,18-19,24H,13-14,16-17,38H2,1-4H3,(H2,40,42,43,47).

What are the key properties of tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 675.72 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-(4-aminophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123910998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).