5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide

C17H17Br3ClFN4O — CID 170764661

IUPAC5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide
SMILESBr.Br.Br.Fc1cc(Cl)ccc1COc1cccc(N2Cc3cn[nH]c3C2)n1
InChIInChI=1S/C17H14ClFN4O.3BrH/c18-13-5-4-11(14(19)6-13)10-24-17-3-1-2-16(21-17)23-8-12-7-20-22-15(12)9-23;;;/h1-7H,8-10H2,(H,20,22);3*1H
InChIKeyDCRMMZRYWNFTMI-UHFFFAOYSA-N
MW587.51 g/mol
LogP5.43
Rot. Bonds4

About 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide

5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide (PubChem CID 170764661) has the molecular formula C17H17Br3ClFN4O and a molecular weight of 587.51 g/mol. Its IUPAC name is 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide.

Molecular Properties

Compound Name5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide
PubChem CID170764661
Molecular FormulaC17H17Br3ClFN4O
Molecular Weight587.51 g/mol
Exact Mass583.86
IUPAC Name5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide
SMILESBr.Br.Br.Fc1cc(Cl)ccc1COc1cccc(N2Cc3cn[nH]c3C2)n1
InChIInChI=1S/C17H14ClFN4O.3BrH/c18-13-5-4-11(14(19)6-13)10-24-17-3-1-2-16(21-17)23-8-12-7-20-22-15(12)9-23;;;/h1-7H,8-10H2,(H,20,22);3*1H
InChIKeyDCRMMZRYWNFTMI-UHFFFAOYSA-N
XLogP5.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide
CID 170764769
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 162517530
6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(oxetan-2-ylmethyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxylic acid
CID 166913593
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide
CID 172528280
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
2-[(4-chloro-2-fluorophenyl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 175910489
2-[(4-chloro-2-fluorophenyl)methoxy]pyrazine
CID 176885300
3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 139354856
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090399
2-[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
CID 153374125
2-chloro-6-[(2,4-dichlorophenyl)methoxy]pyridine
CID 121012693
3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799581

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide?
The IUPAC name of 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide (CID 170764661) is 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide.
What is the SMILES notation for 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide?
The canonical SMILES for 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide is Br.Br.Br.Fc1cc(Cl)ccc1COc1cccc(N2Cc3cn[nH]c3C2)n1.
What is the InChIKey of 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide?
The InChIKey is DCRMMZRYWNFTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O.3BrH/c18-13-5-4-11(14(19)6-13)10-24-17-3-1-2-16(21-17)23-8-12-7-20-22-15(12)9-23;;;/h1-7H,8-10H2,(H,20,22);3*1H.
What are the key properties of 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide?
5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide has a molecular weight of 587.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;trihydrobromide is sourced from PubChem (CID 170764661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).