2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide

C19H20F3N3O2S — CID 139293556

IUPAC2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide
SMILESCn1c(CC(=O)N[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C19H20F3N3O2S/c1-24-14(7-16(26)23-11-4-5-27-9-11)15-6-10(8-25(15)19(24)28)17-12(20)2-3-13(21)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,26)/t10-,11-/m1/s1
InChIKeyJKMPBBFZLKKVAK-GHMZBOCLSA-N
MW411.45 g/mol
LogP2.76
Rot. Bonds4

About 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide

2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide (PubChem CID 139293556) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide
PubChem CID139293556
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide
SMILESCn1c(CC(=O)N[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C19H20F3N3O2S/c1-24-14(7-16(26)23-11-4-5-27-9-11)15-6-10(8-25(15)19(24)28)17-12(20)2-3-13(21)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,26)/t10-,11-/m1/s1
InChIKeyJKMPBBFZLKKVAK-GHMZBOCLSA-N
XLogP2.76
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3,5-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680427
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680430
3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 138680499
2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138680502
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 138680546
2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138680756
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-methyl-N-(oxolan-3-yl)acetamide
CID 138680778
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 138680779
2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 138681161
2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138681261
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138681890
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxolan-3-yl)acetamide
CID 138681947

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide?
The IUPAC name of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide (CID 139293556) is 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide.
What is the SMILES notation for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide?
The canonical SMILES for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide is Cn1c(CC(=O)N[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide?
The InChIKey is JKMPBBFZLKKVAK-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-24-14(7-16(26)23-11-4-5-27-9-11)15-6-10(8-25(15)19(24)28)17-12(20)2-3-13(21)18(17)22/h2-3,10-11H,4-9H2,1H3,(H,23,26)/t10-,11-/m1/s1.
What are the key properties of 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide?
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide has a molecular weight of 411.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide is sourced from PubChem (CID 139293556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).