tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate

C35H36N6O5 — CID 153408364

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate (PubChem CID 153408364) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
• PubChem CID: 153408364
• Molecular Formula: C35H36N6O5
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.27
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccn2c(C#Cc3cccc(NC(=O)N4N=CCC4c4ccccc4)c3)cnc12
• InChI: InChI=1S/C35H36N6O5/c1-34(2,3)45-32(43)40(33(44)46-35(4,5)6)29-16-11-21-39-27(23-36-30(29)39)18-17-24-12-10-15-26(22-24)38-31(42)41-28(19-20-37-41)25-13-8-7-9-14-25/h7-16,20-23,28H,19H2,1-6H3,(H,38,42)
• InChIKey: ZVVFPZBFICNRMZ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate (CID 153408364) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccn2c(C#Cc3cccc(NC(=O)N4N=CCC4c4ccccc4)c3)cnc12.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The InChIKey is ZVVFPZBFICNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-34(2,3)45-32(43)40(33(44)46-35(4,5)6)29-16-11-21-39-27(23-36-30(29)39)18-17-24-12-10-15-26(22-24)38-31(42)41-28(19-20-37-41)25-13-8-7-9-14-25/h7-16,20-23,28H,19H2,1-6H3,(H,38,42).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 7.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[2-[3-[(3-phenyl-3,4-dihydropyrazole-2-carbonyl)amino]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate is sourced from PubChem (CID 153408364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).