ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

C33H29F3N4O4S — CID 136654990

IUPACethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(CNC(=O)c2cccnc2)s1)CCC3
InChIInChI=1S/C33H29F3N4O4S/c1-2-44-32(43)26-23(13-9-19-7-10-21(11-8-19)33(34,35)36)39-29-24-6-4-16-40(24)31(42)28(29)27(26)25-14-12-22(45-25)18-38-30(41)20-5-3-15-37-17-20/h3,5,7-8,10-12,14-15,17,42H,2,4,6,9,13,16,18H2,1H3,(H,38,41)
InChIKeyDXLAALGCGONKQU-UHFFFAOYSA-N
MW634.68 g/mol
LogP6.72
Rot. Bonds9

About ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 136654990) has the molecular formula C33H29F3N4O4S and a molecular weight of 634.68 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID136654990
Molecular FormulaC33H29F3N4O4S
Molecular Weight634.68 g/mol
Exact Mass634.19
IUPAC Nameethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(CNC(=O)c2cccnc2)s1)CCC3
InChIInChI=1S/C33H29F3N4O4S/c1-2-44-32(43)26-23(13-9-19-7-10-21(11-8-19)33(34,35)36)39-29-24-6-4-16-40(24)31(42)28(29)27(26)25-14-12-22(45-25)18-38-30(41)20-5-3-15-37-17-20/h3,5,7-8,10-12,14-15,17,42H,2,4,6,9,13,16,18H2,1H3,(H,38,41)
InChIKeyDXLAALGCGONKQU-UHFFFAOYSA-N
XLogP6.72
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (CID 136654990) is ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1-c1ccc(CNC(=O)c2cccnc2)s1)CCC3.
What is the InChIKey of ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is DXLAALGCGONKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O4S/c1-2-44-32(43)26-23(13-9-19-7-10-21(11-8-19)33(34,35)36)39-29-24-6-4-16-40(24)31(42)28(29)27(26)25-14-12-22(45-25)18-38-30(41)20-5-3-15-37-17-20/h3,5,7-8,10-12,14-15,17,42H,2,4,6,9,13,16,18H2,1H3,(H,38,41).
What are the key properties of ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 634.68 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 136654990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).