tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one

C83H102F2N14O11 — CID 161364255

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=c1cc[nH]cc1
InChIInChI=1S/C41H52FN7O6.C37H45FN6O4.C5H5NO/c1-27(46(8)39(53)55-41(5,6)7)36(50)45-35(40(2,3)4)38(52)49-25-32(54-31-16-19-43-20-17-31)23-30(49)24-48(22-18-28-12-14-29(42)15-13-28)37(51)33-26-47-21-10-9-11-34(47)44-33;1-6-25(2)34(45)41-33(37(3,4)5)36(47)44-23-30(48-29-14-17-39-18-15-29)21-28(44)22-43(20-16-26-10-12-27(38)13-11-26)35(46)31-24-42-19-8-7-9-32(42)40-31;7-5-1-3-6-4-2-5/h9-17,19-21,26-27,30,32,35H,18,22-25H2,1-8H3,(H,45,50);7-15,17-19,24-25,28,30,33H,6,16,20-23H2,1-5H3,(H,41,45);1-4H,(H,6,7)/t27-,30-,32-,35+;25-,28+,30+,33-;/m01./s1
InChIKeyVPPHRDSOUVZVLX-OTCJMMDUSA-N
MW1509.81 g/mol
LogP10.94
Rot. Bonds24

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one (PubChem CID 161364255) has the molecular formula C83H102F2N14O11 and a molecular weight of 1509.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one
PubChem CID161364255
Molecular FormulaC83H102F2N14O11
Molecular Weight1509.81 g/mol
Exact Mass1508.78
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=c1cc[nH]cc1
InChIInChI=1S/C41H52FN7O6.C37H45FN6O4.C5H5NO/c1-27(46(8)39(53)55-41(5,6)7)36(50)45-35(40(2,3)4)38(52)49-25-32(54-31-16-19-43-20-17-31)23-30(49)24-48(22-18-28-12-14-29(42)15-13-28)37(51)33-26-47-21-10-9-11-34(47)44-33;1-6-25(2)34(45)41-33(37(3,4)5)36(47)44-23-30(48-29-14-17-39-18-15-29)21-28(44)22-43(20-16-26-10-12-27(38)13-11-26)35(46)31-24-42-19-8-7-9-32(42)40-31;7-5-1-3-6-4-2-5/h9-17,19-21,26-27,30,32,35H,18,22-25H2,1-8H3,(H,45,50);7-15,17-19,24-25,28,30,33H,6,16,20-23H2,1-5H3,(H,41,45);1-4H,(H,6,7)/t27-,30-,32-,35+;25-,28+,30+,33-;/m01./s1
InChIKeyVPPHRDSOUVZVLX-OTCJMMDUSA-N
XLogP10.94
TPSA280.68 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.81
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one (CID 161364255) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2ccccc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.O=c1cc[nH]cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one?
The InChIKey is VPPHRDSOUVZVLX-OTCJMMDUSA-N. The full InChI is InChI=1S/C41H52FN7O6.C37H45FN6O4.C5H5NO/c1-27(46(8)39(53)55-41(5,6)7)36(50)45-35(40(2,3)4)38(52)49-25-32(54-31-16-19-43-20-17-31)23-30(49)24-48(22-18-28-12-14-29(42)15-13-28)37(51)33-26-47-21-10-9-11-34(47)44-33;1-6-25(2)34(45)41-33(37(3,4)5)36(47)44-23-30(48-29-14-17-39-18-15-29)21-28(44)22-43(20-16-26-10-12-27(38)13-11-26)35(46)31-24-42-19-8-7-9-32(42)40-31;7-5-1-3-6-4-2-5/h9-17,19-21,26-27,30,32,35H,18,22-25H2,1-8H3,(H,45,50);7-15,17-19,24-25,28,30,33H,6,16,20-23H2,1-5H3,(H,41,45);1-4H,(H,6,7)/t27-,30-,32-,35+;25-,28+,30+,33-;/m01./s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one has a molecular weight of 1509.81 g/mol, XLogP of 10.94, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one is sourced from PubChem (CID 161364255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).