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

C34H38FN9O5 — CID 171084495

IUPACtert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cc([N+](=O)[O-])cc5c4cnn5C4CCCCO4)nn3)cn2c1)CC12CC(F)(C1)C2
InChIInChI=1S/C34H38FN9O5/c1-32(2,3)49-31(45)41(21-33-18-34(35,19-33)20-33)14-22-7-8-29-37-23(15-40(29)13-22)16-42-17-27(38-39-42)25-10-24(44(46)47)11-28-26(25)12-36-43(28)30-6-4-5-9-48-30/h7-8,10-13,15,17,30H,4-6,9,14,16,18-21H2,1-3H3
InChIKeyYPZJWRDBWJGKBV-UHFFFAOYSA-N
MW671.73 g/mol
LogP6.23
Rot. Bonds9

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

tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate (PubChem CID 171084495) has the molecular formula C34H38FN9O5 and a molecular weight of 671.73 g/mol. Its IUPAC name is tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
PubChem CID171084495
Molecular FormulaC34H38FN9O5
Molecular Weight671.73 g/mol
Exact Mass671.30
IUPAC Nametert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cc([N+](=O)[O-])cc5c4cnn5C4CCCCO4)nn3)cn2c1)CC12CC(F)(C1)C2
InChIInChI=1S/C34H38FN9O5/c1-32(2,3)49-31(45)41(21-33-18-34(35,19-33)20-33)14-22-7-8-29-37-23(15-40(29)13-22)16-42-17-27(38-39-42)25-10-24(44(46)47)11-28-26(25)12-36-43(28)30-6-4-5-9-48-30/h7-8,10-13,15,17,30H,4-6,9,14,16,18-21H2,1-3H3
InChIKeyYPZJWRDBWJGKBV-UHFFFAOYSA-N
XLogP6.23
TPSA147.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.73
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
CID 155191170
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
tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-[[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]indole-1-carboxylate
CID 171084215
tert-butyl N-[[2-[[5-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-1,3,4-thiadiazol-2-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 171084344
tert-butyl N-(cyclobutylmethyl)-N-[[2-[(4-pyridin-3-yltriazol-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate
CID 171084209
tert-butyl N-[[2-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 176815794
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
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
tert-butyl 6-[[4-[6-amino-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]-2-(6-azaspiro[3.4]octan-6-ylmethyl)indole-1-carboxylate
CID 171084330
1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate
CID 176815772
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084369
tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
CID 176815675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]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-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate (CID 171084495) is tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]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-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]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-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cc([N+](=O)[O-])cc5c4cnn5C4CCCCO4)nn3)cn2c1)CC12CC(F)(C1)C2.
What is the InChIKey of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?
The InChIKey is YPZJWRDBWJGKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN9O5/c1-32(2,3)49-31(45)41(21-33-18-34(35,19-33)20-33)14-22-7-8-29-37-23(15-40(29)13-22)16-42-17-27(38-39-42)25-10-24(44(46)47)11-28-26(25)12-36-43(28)30-6-4-5-9-48-30/h7-8,10-13,15,17,30H,4-6,9,14,16,18-21H2,1-3H3.
What are the key properties of tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate?
tert-butyl N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-[[2-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate has a molecular weight of 671.73 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 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-[[4-[6-nitro-1-(oxan-2-yl)indazol-4-yl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]carbamate is sourced from PubChem (CID 171084495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).