tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C35H47F2N7O5 — CID 77445289

IUPACtert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cc(F)cnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H47F2N7O5/c1-22(41(8)33(48)49-35(5,6)7)29(45)40-28(34(2,3)4)31(47)44-16-9-10-26(44)20-42(17-15-23-11-13-24(36)14-12-23)30(46)27-21-43-19-25(37)18-38-32(43)39-27/h11-14,18-19,21-22,26,28H,9-10,15-17,20H2,1-8H3,(H,40,45)
InChIKeyYHALLPHCGYSHOZ-UHFFFAOYSA-N
MW683.80 g/mol
LogP4.47
Rot. Bonds10

About tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77445289) has the molecular formula C35H47F2N7O5 and a molecular weight of 683.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]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-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID77445289
Molecular FormulaC35H47F2N7O5
Molecular Weight683.80 g/mol
Exact Mass683.36
IUPAC Nametert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cc(F)cnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H47F2N7O5/c1-22(41(8)33(48)49-35(5,6)7)29(45)40-28(34(2,3)4)31(47)44-16-9-10-26(44)20-42(17-15-23-11-13-24(36)14-12-23)30(46)27-21-43-19-25(37)18-38-32(43)39-27/h11-14,18-19,21-22,26,28H,9-10,15-17,20H2,1-8H3,(H,40,45)
InChIKeyYHALLPHCGYSHOZ-UHFFFAOYSA-N
XLogP4.47
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]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-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]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-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77445289) is tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]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-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]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-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cc(F)cnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YHALLPHCGYSHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2N7O5/c1-22(41(8)33(48)49-35(5,6)7)29(45)40-28(34(2,3)4)31(47)44-16-9-10-26(44)20-42(17-15-23-11-13-24(36)14-12-23)30(46)27-21-43-19-25(37)18-38-32(43)39-27/h11-14,18-19,21-22,26,28H,9-10,15-17,20H2,1-8H3,(H,40,45).
What are the key properties of tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 683.80 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[2-[[(6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-[2-(4-fluorophenyl)ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77445289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).