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

C35H30F3N5O3S — CID 176636566

IUPACN-[(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
SMILESCC(C)c1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1
InChIInChI=1S/C35H30F3N5O3S/c1-18(2)33-41-42-34(46-33)28-24(12-8-19-5-9-21(36)10-6-19)40-31-25-4-3-15-43(25)35(45)30(31)29(28)26-13-14-27(47-26)32(44)39-17-20-7-11-22(37)23(38)16-20/h5-7,9-11,13-14,16,18,25H,3-4,8,12,15,17H2,1-2H3,(H,39,44)
InChIKeyNJAXJTGAASTEJL-UHFFFAOYSA-N
MW657.72 g/mol
LogP7.41
Rot. Bonds9

About 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

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 (PubChem CID 176636566) has the molecular formula C35H30F3N5O3S and a molecular weight of 657.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176636566
Molecular FormulaC35H30F3N5O3S
Molecular Weight657.72 g/mol
Exact Mass657.20
IUPAC NameN-[(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
SMILESCC(C)c1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)NCc4ccc(F)c(F)c4)s2)C(=O)N2CCCC32)o1
InChIInChI=1S/C35H30F3N5O3S/c1-18(2)33-41-42-34(46-33)28-24(12-8-19-5-9-21(36)10-6-19)40-31-25-4-3-15-43(25)35(45)30(31)29(28)26-13-14-27(47-26)32(44)39-17-20-7-11-22(37)23(38)16-20/h5-7,9-11,13-14,16,18,25H,3-4,8,12,15,17H2,1-2H3,(H,39,44)
InChIKeyNJAXJTGAASTEJL-UHFFFAOYSA-N
XLogP7.41
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[(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
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-[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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc(-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-[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?
The InChIKey is NJAXJTGAASTEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O3S/c1-18(2)33-41-42-34(46-33)28-24(12-8-19-5-9-21(36)10-6-19)40-31-25-4-3-15-43(25)35(45)30(31)29(28)26-13-14-27(47-26)32(44)39-17-20-7-11-22(37)23(38)16-20/h5-7,9-11,13-14,16,18,25H,3-4,8,12,15,17H2,1-2H3,(H,39,44).
What are the key properties of 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?
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 has a molecular weight of 657.72 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176636566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).