4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide

C18H17Br3FN5O — CID 170764769

IUPAC4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide
SMILESBr.Br.Br.N#Cc1ccc(COc2cccc(N3Cc4cn[nH]c4C3)n2)c(F)c1
InChIInChI=1S/C18H14FN5O.3BrH/c19-15-6-12(7-20)4-5-13(15)11-25-18-3-1-2-17(22-18)24-9-14-8-21-23-16(14)10-24;;;/h1-6,8H,9-11H2,(H,21,23);3*1H
InChIKeyBKEJZLOLLOGMIU-UHFFFAOYSA-N
MW578.08 g/mol
LogP4.65
Rot. Bonds4

About 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide

4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide (PubChem CID 170764769) has the molecular formula C18H17Br3FN5O and a molecular weight of 578.08 g/mol. Its IUPAC name is 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide.

Molecular Properties

Compound Name4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide
PubChem CID170764769
Molecular FormulaC18H17Br3FN5O
Molecular Weight578.08 g/mol
Exact Mass574.90
IUPAC Name4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide
SMILESBr.Br.Br.N#Cc1ccc(COc2cccc(N3Cc4cn[nH]c4C3)n2)c(F)c1
InChIInChI=1S/C18H14FN5O.3BrH/c19-15-6-12(7-20)4-5-13(15)11-25-18-3-1-2-17(22-18)24-9-14-8-21-23-16(14)10-24;;;/h1-6,8H,9-11H2,(H,21,23);3*1H
InChIKeyBKEJZLOLLOGMIU-UHFFFAOYSA-N
XLogP4.65
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.08
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide
CID 170764661
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
CID 150388776
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175368029
4-[[6-(azetidin-3-ylamino)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165174651
3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799581
3-fluoro-4-[(6-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 134611101
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)imidazo[2,1-e]pyrazole-6-carboxylic acid
CID 166913554
2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170764823

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide?
The IUPAC name of 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide (CID 170764769) is 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide.
What is the SMILES notation for 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide?
The canonical SMILES for 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide is Br.Br.Br.N#Cc1ccc(COc2cccc(N3Cc4cn[nH]c4C3)n2)c(F)c1.
What is the InChIKey of 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide?
The InChIKey is BKEJZLOLLOGMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O.3BrH/c19-15-6-12(7-20)4-5-13(15)11-25-18-3-1-2-17(22-18)24-9-14-8-21-23-16(14)10-24;;;/h1-6,8H,9-11H2,(H,21,23);3*1H.
What are the key properties of 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide?
4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide has a molecular weight of 578.08 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide is sourced from PubChem (CID 170764769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).