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

C33H28F2N6O3S — CID 176635857

IUPACN-[(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
SMILESCc1ccc(CCc2nc3c(c(-c4ccc(C(=O)NCc5ccc(F)c(F)c5)s4)c2-c2nnc(C)o2)C(=O)N2CCCC32)cn1
InChIInChI=1S/C33H28F2N6O3S/c1-17-5-6-19(15-36-17)8-10-23-27(32-40-39-18(2)44-32)28(29-30(38-23)24-4-3-13-41(24)33(29)43)25-11-12-26(45-25)31(42)37-16-20-7-9-21(34)22(35)14-20/h5-7,9,11-12,14-15,24H,3-4,8,10,13,16H2,1-2H3,(H,37,42)
InChIKeyUZELZXQXHTYMNI-UHFFFAOYSA-N
MW626.69 g/mol
LogP6.16
Rot. Bonds8

About 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

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 (PubChem CID 176635857) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176635857
Molecular FormulaC33H28F2N6O3S
Molecular Weight626.69 g/mol
Exact Mass626.19
IUPAC NameN-[(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
SMILESCc1ccc(CCc2nc3c(c(-c4ccc(C(=O)NCc5ccc(F)c(F)c5)s4)c2-c2nnc(C)o2)C(=O)N2CCCC32)cn1
InChIInChI=1S/C33H28F2N6O3S/c1-17-5-6-19(15-36-17)8-10-23-27(32-40-39-18(2)44-32)28(29-30(38-23)24-4-3-13-41(24)33(29)43)25-11-12-26(45-25)31(42)37-16-20-7-9-21(34)22(35)14-20/h5-7,9,11-12,14-15,24H,3-4,8,10,13,16H2,1-2H3,(H,37,42)
InChIKeyUZELZXQXHTYMNI-UHFFFAOYSA-N
XLogP6.16
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CCc2nc3c(c(-c4ccc(C(=O)NCc5ccc(F)c(F)c5)s4)c2-c2nnc(C)o2)C(=O)N2CCCC32)cn1.
What is the InChIKey of 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?
The InChIKey is UZELZXQXHTYMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-17-5-6-19(15-36-17)8-10-23-27(32-40-39-18(2)44-32)28(29-30(38-23)24-4-3-13-41(24)33(29)43)25-11-12-26(45-25)31(42)37-16-20-7-9-21(34)22(35)14-20/h5-7,9,11-12,14-15,24H,3-4,8,10,13,16H2,1-2H3,(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 626.69 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176635857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).