(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

C19H22BrF2N3OS — CID 139293433

IUPAC(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCN[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C19H22BrF2N3OS/c1-24-15(4-6-23-12-5-7-26-10-12)16-8-11(9-25(16)19(24)27)17-14(21)3-2-13(20)18(17)22/h2-3,11-12,23H,4-10H2,1H3/t11-,12-/m1/s1
InChIKeyLVLCGOPFTYYDBR-VXGBXAGGSA-N
MW458.37 g/mol
LogP3.86
Rot. Bonds5

About (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (PubChem CID 139293433) has the molecular formula C19H22BrF2N3OS and a molecular weight of 458.37 g/mol. Its IUPAC name is (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
PubChem CID139293433
Molecular FormulaC19H22BrF2N3OS
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC Name(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCN[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2
InChIInChI=1S/C19H22BrF2N3OS/c1-24-15(4-6-23-12-5-7-26-10-12)16-8-11(9-25(16)19(24)27)17-14(21)3-2-13(20)18(17)22/h2-3,11-12,23H,4-10H2,1H3/t11-,12-/m1/s1
InChIKeyLVLCGOPFTYYDBR-VXGBXAGGSA-N
XLogP3.86
TPSA31.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.86
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'}

Analyze (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (CID 139293433) is (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is Cn1c(CCN[C@@H]2CCOC2)c2n(c1=S)C[C@H](c1c(F)ccc(Br)c1F)C2.
What is the InChIKey of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is LVLCGOPFTYYDBR-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H22BrF2N3OS/c1-24-15(4-6-23-12-5-7-26-10-12)16-8-11(9-25(16)19(24)27)17-14(21)3-2-13(20)18(17)22/h2-3,11-12,23H,4-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 458.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 139293433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).