N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide

C35H29F3N4O3S — CID 176636417

IUPACN-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
SMILESCc1nc(C)c(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1
InChIInChI=1S/C35H29F3N4O3S/c1-18-33(45-19(2)40-18)29-25(12-8-20-5-9-22(36)10-6-20)41-32-26-4-3-15-42(26)35(44)31(32)30(29)27-13-14-28(46-27)34(43)39-17-21-7-11-23(37)24(38)16-21/h5-7,9-11,13-14,16,26H,3-4,8,12,15,17H2,1-2H3,(H,39,43)
InChIKeyIERIWDTVTOOUTL-UHFFFAOYSA-N
MW642.70 g/mol
LogP7.51
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide (PubChem CID 176636417) has the molecular formula C35H29F3N4O3S and a molecular weight of 642.70 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
PubChem CID176636417
Molecular FormulaC35H29F3N4O3S
Molecular Weight642.70 g/mol
Exact Mass642.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
SMILESCc1nc(C)c(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1
InChIInChI=1S/C35H29F3N4O3S/c1-18-33(45-19(2)40-18)29-25(12-8-20-5-9-22(36)10-6-20)41-32-26-4-3-15-42(26)35(44)31(32)30(29)27-13-14-28(46-27)34(43)39-17-21-7-11-23(37)24(38)16-21/h5-7,9-11,13-14,16,26H,3-4,8,12,15,17H2,1-2H3,(H,39,43)
InChIKeyIERIWDTVTOOUTL-UHFFFAOYSA-N
XLogP7.51
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-5-oxo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176636566
5-[(9aR)-2-[2-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
CID 176635806
N-[(3,4-difluorophenyl)methyl]-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176635857
5-[(9aR)-3-(5-methyl-1,3-oxazol-2-yl)-2-[2-(oxan-4-yl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(3,4-difluorophenyl)methyl]thiophene-2-carboxamide
CID 176636635
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(2,2-dimethyloxan-4-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176636528
5-[(9aS)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
CID 176636160
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-6-propyl-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 176673635
5-[(9aR)-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1R,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
CID 176636158
N-[(3,4-difluorophenyl)methyl]-5-[2-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 176673526
N-[(3,4-difluorophenyl)methyl]-5-[5-[2-(4-fluorophenyl)ethyl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]thiophene-2-carboxamide
CID 176673786
5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 176635989
6,7-dihydro-5H-cyclopenta[b]pyridine;5-[2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide
CID 176673570

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide (CID 176636417) is N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide is Cc1nc(C)c(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide?
The InChIKey is IERIWDTVTOOUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O3S/c1-18-33(45-19(2)40-18)29-25(12-8-20-5-9-22(36)10-6-20)41-32-26-4-3-15-42(26)35(44)31(32)30(29)27-13-14-28(46-27)34(43)39-17-21-7-11-23(37)24(38)16-21/h5-7,9-11,13-14,16,26H,3-4,8,12,15,17H2,1-2H3,(H,39,43).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide has a molecular weight of 642.70 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-[3-(2,4-dimethyl-1,3-oxazol-5-yl)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176636417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).