tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate

C31H35FN8O2 — CID 176815719

IUPACtert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(N5CC=CC5)c4)nn3)cn2c1)CC12CC(F)(C1)C2
InChIInChI=1S/C31H35FN8O2/c1-29(2,3)42-28(41)39(21-30-18-31(32,19-30)20-30)14-22-6-7-27-34-24(15-38(27)13-22)16-40-17-26(35-36-40)23-10-25(12-33-11-23)37-8-4-5-9-37/h4-7,10-13,15,17H,8-9,14,16,18-21H2,1-3H3
InChIKeyMIMGLJDQXFYCGY-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate

tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate (PubChem CID 176815719) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
PubChem CID176815719
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC Nametert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(N5CC=CC5)c4)nn3)cn2c1)CC12CC(F)(C1)C2
InChIInChI=1S/C31H35FN8O2/c1-29(2,3)42-28(41)39(21-30-18-31(32,19-30)20-30)14-22-6-7-27-34-24(15-38(27)13-22)16-40-17-26(35-36-40)23-10-25(12-33-11-23)37-8-4-5-9-37/h4-7,10-13,15,17H,8-9,14,16,18-21H2,1-3H3
InChIKeyMIMGLJDQXFYCGY-UHFFFAOYSA-N
XLogP5.04
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate (CID 176815719) is tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cncc(N5CC=CC5)c4)nn3)cn2c1)CC12CC(F)(C1)C2.
What is the InChIKey of tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?
The InChIKey is MIMGLJDQXFYCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-29(2,3)42-28(41)39(21-30-18-31(32,19-30)20-30)14-22-6-7-27-34-24(15-38(27)13-22)16-40-17-26(35-36-40)23-10-25(12-33-11-23)37-8-4-5-9-37/h4-7,10-13,15,17H,8-9,14,16,18-21H2,1-3H3.
What are the key properties of tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate?
tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate has a molecular weight of 570.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate is sourced from PubChem (CID 176815719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).