tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate

C29H36FN7O3 — CID 176815627

About tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate

tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate (PubChem CID 176815627) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
• PubChem CID: 176815627
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc2nc(CNC(=O)c3cc(N4CCCC4)cnn3)cn2c1)CC12CC(F)(C1)C2
• InChI: InChI=1S/C29H36FN7O3/c1-27(2,3)40-26(39)37(19-28-16-29(30,17-28)18-28)14-20-6-7-24-33-21(15-36(24)13-20)11-31-25(38)23-10-22(12-32-34-23)35-8-4-5-9-35/h6-7,10,12-13,15H,4-5,8-9,11,14,16-19H2,1-3H3,(H,31,38)
• InChIKey: HNMJQUIQNXZUEZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate (CID 176815627) is tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2nc(CNC(=O)c3cc(N4CCCC4)cnn3)cn2c1)CC12CC(F)(C1)C2.

What is the InChIKey of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

The InChIKey is HNMJQUIQNXZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-27(2,3)40-26(39)37(19-28-16-29(30,17-28)18-28)14-20-6-7-24-33-21(15-36(24)13-20)11-31-25(38)23-10-22(12-32-34-23)35-8-4-5-9-35/h6-7,10,12-13,15H,4-5,8-9,11,14,16-19H2,1-3H3,(H,31,38).

What are the key properties of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate has a molecular weight of 549.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[(5-pyrrolidin-1-ylpyridazine-3-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate is sourced from PubChem (CID 176815627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).