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

C21H22BrF2N3O2S — CID 139293347

IUPAC1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide
SMILESCn1c(C2(C(=O)N[C@@H]3CCOC3)CC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C21H22BrF2N3O2S/c1-26-18(21(5-6-21)19(28)25-12-4-7-29-10-12)15-8-11(9-27(15)20(26)30)16-14(23)3-2-13(22)17(16)24/h2-3,11-12H,4-10H2,1H3,(H,25,28)/t11-,12-/m1/s1
InChIKeyKNUCLHFCAGYCQY-VXGBXAGGSA-N
MW498.39 g/mol
LogP3.87
Rot. Bonds4

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

1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide (PubChem CID 139293347) has the molecular formula C21H22BrF2N3O2S and a molecular weight of 498.39 g/mol. Its IUPAC name is 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide
PubChem CID139293347
Molecular FormulaC21H22BrF2N3O2S
Molecular Weight498.39 g/mol
Exact Mass497.06
IUPAC Name1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide
SMILESCn1c(C2(C(=O)N[C@@H]3CCOC3)CC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C21H22BrF2N3O2S/c1-26-18(21(5-6-21)19(28)25-12-4-7-29-10-12)15-8-11(9-27(15)20(26)30)16-14(23)3-2-13(22)17(16)24/h2-3,11-12H,4-10H2,1H3,(H,25,28)/t11-,12-/m1/s1
InChIKeyKNUCLHFCAGYCQY-VXGBXAGGSA-N
XLogP3.87
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide (CID 139293347) is 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide is Cn1c(C2(C(=O)N[C@@H]3CCOC3)CC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2.
What is the InChIKey of 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide?
The InChIKey is KNUCLHFCAGYCQY-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H22BrF2N3O2S/c1-26-18(21(5-6-21)19(28)25-12-4-7-29-10-12)15-8-11(9-27(15)20(26)30)16-14(23)3-2-13(22)17(16)24/h2-3,11-12H,4-10H2,1H3,(H,25,28)/t11-,12-/m1/s1.
What are the key properties of 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide?
1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide has a molecular weight of 498.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 139293347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).