N-methyl-2-[(6R)-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

C20H22F3N3O2S — CID 139293458

IUPACN-methyl-2-[(6R)-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
SMILESCN(C(=O)Cc1c2n(c(=S)n1C)C[C@@H](c1c(F)ccc(F)c1F)C2)[C@@H]1CCOC1
InChIInChI=1S/C20H22F3N3O2S/c1-24(12-5-6-28-10-12)17(27)8-15-16-7-11(9-26(16)20(29)25(15)2)18-13(21)3-4-14(22)19(18)23/h3-4,11-12H,5-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyKVKLBZDGGFSHTO-NWDGAFQWSA-N
MW425.48 g/mol
LogP3.10
Rot. Bonds4

About N-methyl-2-[(6R)-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

N-methyl-2-[(6R)-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 139293458) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-methyl-2-[(6R)-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 NameN-methyl-2-[(6R)-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 CID139293458
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC NameN-methyl-2-[(6R)-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
SMILESCN(C(=O)Cc1c2n(c(=S)n1C)C[C@@H](c1c(F)ccc(F)c1F)C2)[C@@H]1CCOC1
InChIInChI=1S/C20H22F3N3O2S/c1-24(12-5-6-28-10-12)17(27)8-15-16-7-11(9-26(16)20(29)25(15)2)18-13(21)3-4-14(22)19(18)23/h3-4,11-12H,5-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyKVKLBZDGGFSHTO-NWDGAFQWSA-N
XLogP3.10
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(6R)-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 N-methyl-2-[(6R)-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 139293458) is N-methyl-2-[(6R)-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 N-methyl-2-[(6R)-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 N-methyl-2-[(6R)-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 CN(C(=O)Cc1c2n(c(=S)n1C)C[C@@H](c1c(F)ccc(F)c1F)C2)[C@@H]1CCOC1.
What is the InChIKey of N-methyl-2-[(6R)-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 KVKLBZDGGFSHTO-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-24(12-5-6-28-10-12)17(27)8-15-16-7-11(9-26(16)20(29)25(15)2)18-13(21)3-4-14(22)19(18)23/h3-4,11-12H,5-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of N-methyl-2-[(6R)-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?
N-methyl-2-[(6R)-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 425.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(6R)-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 139293458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).