[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate

C19H18BrF3N4O2 — CID 175909216

IUPAC[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate
SMILESCC(=O)OCC(c1ncn2c1C[C@@H](F)C2)n1cc2c(C(F)F)cc(Br)c(C)c2n1
InChIInChI=1S/C19H18BrF3N4O2/c1-9-14(20)4-12(19(22)23)13-6-27(25-17(9)13)16(7-29-10(2)28)18-15-3-11(21)5-26(15)8-24-18/h4,6,8,11,16,19H,3,5,7H2,1-2H3/t11-,16?/m1/s1
InChIKeyKCLIYABTBYHPLK-ZVDHGWRTSA-N
MW471.28 g/mol
LogP4.29
Rot. Bonds5

About [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate

[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate (PubChem CID 175909216) has the molecular formula C19H18BrF3N4O2 and a molecular weight of 471.28 g/mol. Its IUPAC name is [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate
PubChem CID175909216
Molecular FormulaC19H18BrF3N4O2
Molecular Weight471.28 g/mol
Exact Mass470.06
IUPAC Name[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate
SMILESCC(=O)OCC(c1ncn2c1C[C@@H](F)C2)n1cc2c(C(F)F)cc(Br)c(C)c2n1
InChIInChI=1S/C19H18BrF3N4O2/c1-9-14(20)4-12(19(22)23)13-6-27(25-17(9)13)16(7-29-10(2)28)18-15-3-11(21)5-26(15)8-24-18/h4,6,8,11,16,19H,3,5,7H2,1-2H3/t11-,16?/m1/s1
InChIKeyKCLIYABTBYHPLK-ZVDHGWRTSA-N
XLogP4.29
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate with MolForge

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Related Compounds

ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 155414220
[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate
CID 175455545
ethyl 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155413977
ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 163388586
ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(hydroxyamino)acetate
CID 163658912
tert-butyl (2R)-2-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]pyrrolidine-1-carboxylate
CID 163388493
tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate
CID 170671015
tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate
CID 163388523
2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 163388631
ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155413083
ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 155414594
ethyl 2-[4-chloro-7-methoxy-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155413003

Frequently Asked Questions

What is the IUPAC name of [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate?
The IUPAC name of [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate (CID 175909216) is [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate.
What is the SMILES notation for [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate?
The canonical SMILES for [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate is CC(=O)OCC(c1ncn2c1C[C@@H](F)C2)n1cc2c(C(F)F)cc(Br)c(C)c2n1.
What is the InChIKey of [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate?
The InChIKey is KCLIYABTBYHPLK-ZVDHGWRTSA-N. The full InChI is InChI=1S/C19H18BrF3N4O2/c1-9-14(20)4-12(19(22)23)13-6-27(25-17(9)13)16(7-29-10(2)28)18-15-3-11(21)5-26(15)8-24-18/h4,6,8,11,16,19H,3,5,7H2,1-2H3/t11-,16?/m1/s1.
What are the key properties of [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate?
[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate has a molecular weight of 471.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]ethyl] acetate is sourced from PubChem (CID 175909216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).