5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

C35H30FN5O4S — CID 176636244

IUPAC5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
SMILESCc1nnc(-c2c(C[C@@H](O)c3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)N[C@H]4CCc5ccccc54)s2)C(=O)N2CCC[C@@H]32)o1
InChIInChI=1S/C35H30FN5O4S/c1-18-39-40-34(45-18)29-24(17-26(42)20-8-11-21(36)12-9-20)37-32-25-7-4-16-41(25)35(44)31(32)30(29)27-14-15-28(46-27)33(43)38-23-13-10-19-5-2-3-6-22(19)23/h2-3,5-6,8-9,11-12,14-15,23,25-26,42H,4,7,10,13,16-17H2,1H3,(H,38,43)/t23-,25-,26+/m0/s1
InChIKeyMSGCRJJTZSWZHB-AYRHNUGRSA-N
MW635.72 g/mol
LogP6.29
Rot. Bonds7

About 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (PubChem CID 176636244) has the molecular formula C35H30FN5O4S and a molecular weight of 635.72 g/mol. Its IUPAC name is 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
PubChem CID176636244
Molecular FormulaC35H30FN5O4S
Molecular Weight635.72 g/mol
Exact Mass635.20
IUPAC Name5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
SMILESCc1nnc(-c2c(C[C@@H](O)c3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)N[C@H]4CCc5ccccc54)s2)C(=O)N2CCC[C@@H]32)o1
InChIInChI=1S/C35H30FN5O4S/c1-18-39-40-34(45-18)29-24(17-26(42)20-8-11-21(36)12-9-20)37-32-25-7-4-16-41(25)35(44)31(32)30(29)27-14-15-28(46-27)33(43)38-23-13-10-19-5-2-3-6-22(19)23/h2-3,5-6,8-9,11-12,14-15,23,25-26,42H,4,7,10,13,16-17H2,1H3,(H,38,43)/t23-,25-,26+/m0/s1
InChIKeyMSGCRJJTZSWZHB-AYRHNUGRSA-N
XLogP6.29
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (CID 176636244) is 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is Cc1nnc(-c2c(C[C@@H](O)c3ccc(F)cc3)nc3c(c2-c2ccc(C(=O)N[C@H]4CCc5ccccc54)s2)C(=O)N2CCC[C@@H]32)o1.
What is the InChIKey of 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The InChIKey is MSGCRJJTZSWZHB-AYRHNUGRSA-N. The full InChI is InChI=1S/C35H30FN5O4S/c1-18-39-40-34(45-18)29-24(17-26(42)20-8-11-21(36)12-9-20)37-32-25-7-4-16-41(25)35(44)31(32)30(29)27-14-15-28(46-27)33(43)38-23-13-10-19-5-2-3-6-22(19)23/h2-3,5-6,8-9,11-12,14-15,23,25-26,42H,4,7,10,13,16-17H2,1H3,(H,38,43)/t23-,25-,26+/m0/s1.
What are the key properties of 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide has a molecular weight of 635.72 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9aS)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizin-4-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 176636244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).