tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate

C30H36F2N8O2 — CID 176815710

About tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate

tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate (PubChem CID 176815710) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
• PubChem CID: 176815710
• Molecular Formula: C30H36F2N8O2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(N5CCC(F)(F)C5)c4)nn3)cn2c1)CC1CCC1
• InChI: InChI=1S/C30H36F2N8O2/c1-29(2,3)42-28(41)39(14-21-5-4-6-21)16-22-7-8-27-34-24(17-38(27)15-22)18-40-19-26(35-36-40)23-11-25(13-33-12-23)37-10-9-30(31,32)20-37/h7-8,11-13,15,17,19,21H,4-6,9-10,14,16,18,20H2,1-3H3
• InChIKey: VZHUQKOYVNVBJO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate (CID 176815710) is tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(N5CCC(F)(F)C5)c4)nn3)cn2c1)CC1CCC1.

What is the InChIKey of tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

The InChIKey is VZHUQKOYVNVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-29(2,3)42-28(41)39(14-21-5-4-6-21)16-22-7-8-27-34-24(17-38(27)15-22)18-40-19-26(35-36-40)23-11-25(13-33-12-23)37-10-9-30(31,32)20-37/h7-8,11-13,15,17,19,21H,4-6,9-10,14,16,18,20H2,1-3H3.

What are the key properties of tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?

tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate has a molecular weight of 578.67 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(cyclobutylmethyl)-N-[[2-[[4-[5-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate is sourced from PubChem (CID 176815710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).