2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C20H17BrF2N4OS — CID 138680496

IUPAC2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)NCc1ccccn1
InChIInChI=1S/C20H17BrF2N4OS/c21-13-4-5-14(22)18(19(13)23)11-7-16-15(26-20(29)27(16)10-11)8-17(28)25-9-12-3-1-2-6-24-12/h1-6,11H,7-10H2,(H,25,28)(H,26,29)
InChIKeyQCAWDDIDRJVUOW-UHFFFAOYSA-N
MW479.35 g/mol
LogP4.18
Rot. Bonds5

About 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 138680496) has the molecular formula C20H17BrF2N4OS and a molecular weight of 479.35 g/mol. Its IUPAC name is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID138680496
Molecular FormulaC20H17BrF2N4OS
Molecular Weight479.35 g/mol
Exact Mass478.03
IUPAC Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)NCc1ccccn1
InChIInChI=1S/C20H17BrF2N4OS/c21-13-4-5-14(22)18(19(13)23)11-7-16-15(26-20(29)27(16)10-11)8-17(28)25-9-12-3-1-2-6-24-12/h1-6,11H,7-10H2,(H,25,28)(H,26,29)
InChIKeyQCAWDDIDRJVUOW-UHFFFAOYSA-N
XLogP4.18
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
CID 139294164
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-fluoro-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]benzamide
CID 4781382
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 842504
2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 139294199
(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 162717788
1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone
CID 106941653
N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]benzamide
CID 9414555
2-(2-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 47005105
2-(3,4-difluoroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999339
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374
2-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 110648259

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 138680496) is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)NCc1ccccn1.
What is the InChIKey of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is QCAWDDIDRJVUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4OS/c21-13-4-5-14(22)18(19(13)23)11-7-16-15(26-20(29)27(16)10-11)8-17(28)25-9-12-3-1-2-6-24-12/h1-6,11H,7-10H2,(H,25,28)(H,26,29).
What are the key properties of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 479.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 138680496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).