tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C43H52F4N6O7 — CID 77445119

IUPACtert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CC(Oc2ccc(OC(F)(F)F)cc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C43H52F4N6O7/c1-27(50(8)40(57)60-42(5,6)7)37(54)49-36(41(2,3)4)39(56)53-25-33(58-31-16-18-32(19-17-31)59-43(45,46)47)23-30(53)24-52(22-20-28-12-14-29(44)15-13-28)38(55)34-26-51-21-10-9-11-35(51)48-34/h9-19,21,26-27,30,33,36H,20,22-25H2,1-8H3,(H,49,54)
InChIKeyYVXBPGHIOMAYEO-UHFFFAOYSA-N
MW840.92 g/mol
LogP6.89
Rot. Bonds13

About tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77445119) has the molecular formula C43H52F4N6O7 and a molecular weight of 840.92 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID77445119
Molecular FormulaC43H52F4N6O7
Molecular Weight840.92 g/mol
Exact Mass840.38
IUPAC Nametert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CC(Oc2ccc(OC(F)(F)F)cc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C43H52F4N6O7/c1-27(50(8)40(57)60-42(5,6)7)37(54)49-36(41(2,3)4)39(56)53-25-33(58-31-16-18-32(19-17-31)59-43(45,46)47)23-30(53)24-52(22-20-28-12-14-29(44)15-13-28)38(55)34-26-51-21-10-9-11-35(51)48-34/h9-19,21,26-27,30,33,36H,20,22-25H2,1-8H3,(H,49,54)
InChIKeyYVXBPGHIOMAYEO-UHFFFAOYSA-N
XLogP6.89
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.92
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77445119) is tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CC(Oc2ccc(OC(F)(F)F)cc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YVXBPGHIOMAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F4N6O7/c1-27(50(8)40(57)60-42(5,6)7)37(54)49-36(41(2,3)4)39(56)53-25-33(58-31-16-18-32(19-17-31)59-43(45,46)47)23-30(53)24-52(22-20-28-12-14-29(44)15-13-28)38(55)34-26-51-21-10-9-11-35(51)48-34/h9-19,21,26-27,30,33,36H,20,22-25H2,1-8H3,(H,49,54).
What are the key properties of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 840.92 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77445119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).