tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

C38H46F3N7O5 — CID 142300782

IUPACtert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C38H46F3N7O5/c1-22-18-31(52-7)29(35(50)44-22)20-43-34(49)28-19-30-26(25-8-11-42-33-27(25)10-13-48(33)36(51)53-37(4,5)6)9-12-47(30)32(23(28)2)24(3)46-16-14-45(15-17-46)21-38(39,40)41/h8-9,11-12,18-19,24H,10,13-17,20-21H2,1-7H3,(H,43,49)(H,44,50)
InChIKeyCJROXTIVTOOPIE-UHFFFAOYSA-N
MW737.82 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 142300782) has the molecular formula C38H46F3N7O5 and a molecular weight of 737.82 g/mol. Its IUPAC name is tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID142300782
Molecular FormulaC38H46F3N7O5
Molecular Weight737.82 g/mol
Exact Mass737.35
IUPAC Nametert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C38H46F3N7O5/c1-22-18-31(52-7)29(35(50)44-22)20-43-34(49)28-19-30-26(25-8-11-42-33-27(25)10-13-48(33)36(51)53-37(4,5)6)9-12-47(30)32(23(28)2)24(3)46-16-14-45(15-17-46)21-38(39,40)41/h8-9,11-12,18-19,24H,10,13-17,20-21H2,1-7H3,(H,43,49)(H,44,50)
InChIKeyCJROXTIVTOOPIE-UHFFFAOYSA-N
XLogP5.78
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.82
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

1-[2-(dimethylamino)-4-pyridinyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethenyl)indolizine-7-carboxamide
CID 139475563
US9758524, Example 128
CID 71607585
US9758524, Example 108
CID 71607999
methyl (3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-8-yl)carbamate
CID 77107055
2-(2,6-difluorophenyl)-4-[[5-[1-(3,6-dihydro-2H-pyran-4-yl)-3,5,5-trimethyl-2-oxopyrrolidin-3-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 122507182
1-(6-aminopyridin-3-yl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 134340936
N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907562
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907563
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-1-(3-methylimidazol-4-yl)-5-[1-[4-(trifluoromethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907585
N-[(6-methoxy-4-methyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-1-(3-methylimidazol-4-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907586
1-(6-amino-3-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxopiperidin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907602
1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 142300782) is tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4C(=O)OC(C)(C)C)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is CJROXTIVTOOPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N7O5/c1-22-18-31(52-7)29(35(50)44-22)20-43-34(49)28-19-30-26(25-8-11-42-33-27(25)10-13-48(33)36(51)53-37(4,5)6)9-12-47(30)32(23(28)2)24(3)46-16-14-45(15-17-46)21-38(39,40)41/h8-9,11-12,18-19,24H,10,13-17,20-21H2,1-7H3,(H,43,49)(H,44,50).
What are the key properties of tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 737.82 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 142300782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).