(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C25H28F3N3O3 — CID 54662492

IUPAC(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(CCc3ccccc3)[C@H]21
InChIInChI=1S/C25H28F3N3O3/c1-2-6-17-9-10-20-21-18(13-31(20)24(17)34)19(14-32)22(23(33)29-15-25(26,27)28)30(21)12-11-16-7-4-3-5-8-16/h2-10,18-19,21-22,32H,11-15H2,1H3,(H,29,33)/b6-2+/t18-,19-,21+,22-/m1/s1
InChIKeyZHSSYMXRJDXNFE-WJSOHGRHSA-N
MW475.51 g/mol
LogP2.77
Rot. Bonds7

About (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54662492) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54662492
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(CCc3ccccc3)[C@H]21
InChIInChI=1S/C25H28F3N3O3/c1-2-6-17-9-10-20-21-18(13-31(20)24(17)34)19(14-32)22(23(33)29-15-25(26,27)28)30(21)12-11-16-7-4-3-5-8-16/h2-10,18-19,21-22,32H,11-15H2,1H3,(H,29,33)/b6-2+/t18-,19-,21+,22-/m1/s1
InChIKeyZHSSYMXRJDXNFE-WJSOHGRHSA-N
XLogP2.77
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663274
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-prop-1-enyl-1-(pyridine-3-carbonyl)-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 139032089
(2R,3R,3aS,9bS)-1-benzyl-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-1-benzyl-N-cyclopentyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663544
(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-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663645
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664588
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662018
(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662347
(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663262
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662680
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661825
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662684

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54662492) is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC(F)(F)F)N(CCc3ccccc3)[C@H]21.
What is the InChIKey of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is ZHSSYMXRJDXNFE-WJSOHGRHSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-2-6-17-9-10-20-21-18(13-31(20)24(17)34)19(14-32)22(23(33)29-15-25(26,27)28)30(21)12-11-16-7-4-3-5-8-16/h2-10,18-19,21-22,32H,11-15H2,1H3,(H,29,33)/b6-2+/t18-,19-,21+,22-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-7-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54662492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).