4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one

C36H29ClFN7O2S — CID 176635979

IUPAC4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2cc4ccnc(N[C@H]5CCc6cc(Cl)cnc65)c4s2)C(=O)N2CCCC32)o1
InChIInChI=1S/C36H29ClFN7O2S/c1-18-43-44-35(47-18)28-24(10-6-19-4-8-23(38)9-5-19)41-32-26-3-2-14-45(26)36(46)30(32)29(28)27-16-21-12-13-39-34(33(21)48-27)42-25-11-7-20-15-22(37)17-40-31(20)25/h4-5,8-9,12-13,15-17,25-26H,2-3,6-7,10-11,14H2,1H3,(H,39,42)/t25-,26?/m0/s1
InChIKeyFIDCBTOPSKNKEB-PMCHYTPCSA-N
MW678.19 g/mol
LogP8.08
Rot. Bonds7

About 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one

4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one (PubChem CID 176635979) has the molecular formula C36H29ClFN7O2S and a molecular weight of 678.19 g/mol. Its IUPAC name is 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one.

Molecular Properties

Compound Name4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one
PubChem CID176635979
Molecular FormulaC36H29ClFN7O2S
Molecular Weight678.19 g/mol
Exact Mass677.18
IUPAC Name4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one
SMILESCc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2cc4ccnc(N[C@H]5CCc6cc(Cl)cnc65)c4s2)C(=O)N2CCCC32)o1
InChIInChI=1S/C36H29ClFN7O2S/c1-18-43-44-35(47-18)28-24(10-6-19-4-8-23(38)9-5-19)41-32-26-3-2-14-45(26)36(46)30(32)29(28)27-16-21-12-13-39-34(33(21)48-27)42-25-11-7-20-15-22(37)17-40-31(20)25/h4-5,8-9,12-13,15-17,25-26H,2-3,6-7,10-11,14H2,1H3,(H,39,42)/t25-,26?/m0/s1
InChIKeyFIDCBTOPSKNKEB-PMCHYTPCSA-N
XLogP8.08
TPSA109.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.19
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
The IUPAC name of 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one (CID 176635979) is 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one.
What is the SMILES notation for 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
The canonical SMILES for 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one is Cc1nnc(-c2c(CCc3ccc(F)cc3)nc3c(c2-c2cc4ccnc(N[C@H]5CCc6cc(Cl)cnc65)c4s2)C(=O)N2CCCC32)o1.
What is the InChIKey of 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
The InChIKey is FIDCBTOPSKNKEB-PMCHYTPCSA-N. The full InChI is InChI=1S/C36H29ClFN7O2S/c1-18-43-44-35(47-18)28-24(10-6-19-4-8-23(38)9-5-19)41-32-26-3-2-14-45(26)36(46)30(32)29(28)27-16-21-12-13-39-34(33(21)48-27)42-25-11-7-20-15-22(37)17-40-31(20)25/h4-5,8-9,12-13,15-17,25-26H,2-3,6-7,10-11,14H2,1H3,(H,39,42)/t25-,26?/m0/s1.
What are the key properties of 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one?
4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one has a molecular weight of 678.19 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[(7S)-3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]amino]thieno[2,3-c]pyridin-2-yl]-2-[2-(4-fluorophenyl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-5-one is sourced from PubChem (CID 176635979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).