(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C27H27F2N3O3 — CID 54664300

IUPAC(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C27H27F2N3O3/c1-2-30-26(34)25-21(15-33)20-14-31-23(11-9-19(27(31)35)16-6-4-3-5-7-16)24(20)32(25)13-17-12-18(28)8-10-22(17)29/h3-12,20-21,24-25,33H,2,13-15H2,1H3,(H,30,34)/t20-,21-,24+,25-/m0/s1
InChIKeyMLPXQYWOTJXDTA-MHOPESGUSA-N
MW479.53 g/mol
LogP3.09
Rot. Bonds6

About (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54664300) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54664300
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C27H27F2N3O3/c1-2-30-26(34)25-21(15-33)20-14-31-23(11-9-19(27(31)35)16-6-4-3-5-7-16)24(20)32(25)13-17-12-18(28)8-10-22(17)29/h3-12,20-21,24-25,33H,2,13-15H2,1H3,(H,30,34)/t20-,21-,24+,25-/m0/s1
InChIKeyMLPXQYWOTJXDTA-MHOPESGUSA-N
XLogP3.09
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663904
(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663886
(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662071
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661083
(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661721
(2S,3S,3aR,9bR)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660977
(2R,3R,3aS,9bS)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662475
(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664760
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(pyrimidin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663791
(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661265
(1R,9S,10S,11S)-12-benzyl-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661964
(2R,3R,3aS,9bS)-N-cyclohexyl-1-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663327

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54664300) is (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cc(F)ccc1F.
What is the InChIKey of (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is MLPXQYWOTJXDTA-MHOPESGUSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-2-30-26(34)25-21(15-33)20-14-31-23(11-9-19(27(31)35)16-6-4-3-5-7-16)24(20)32(25)13-17-12-18(28)8-10-22(17)29/h3-12,20-21,24-25,33H,2,13-15H2,1H3,(H,30,34)/t20-,21-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54664300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).