1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one

C26H44FN5O3 — CID 165120908

IUPAC1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one
SMILESC=C(CCF)C(=O)N1CCn2nc(CN(C)CCNC)c(C3CCC(COC)(COC)CC3)c2C1
InChIInChI=1S/C26H44FN5O3/c1-20(8-11-27)25(33)31-14-15-32-23(17-31)24(22(29-32)16-30(3)13-12-28-2)21-6-9-26(10-7-21,18-34-4)19-35-5/h21,28H,1,6-19H2,2-5H3
InChIKeyGHBYANYMNXTEDK-UHFFFAOYSA-N
MW493.67 g/mol
LogP2.73
Rot. Bonds13

About 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one

1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one (PubChem CID 165120908) has the molecular formula C26H44FN5O3 and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one
PubChem CID165120908
Molecular FormulaC26H44FN5O3
Molecular Weight493.67 g/mol
Exact Mass493.34
IUPAC Name1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one
SMILESC=C(CCF)C(=O)N1CCn2nc(CN(C)CCNC)c(C3CCC(COC)(COC)CC3)c2C1
InChIInChI=1S/C26H44FN5O3/c1-20(8-11-27)25(33)31-14-15-32-23(17-31)24(22(29-32)16-30(3)13-12-28-2)21-6-9-26(10-7-21,18-34-4)19-35-5/h21,28H,1,6-19H2,2-5H3
InChIKeyGHBYANYMNXTEDK-UHFFFAOYSA-N
XLogP2.73
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(1-methylcyclobutyl)methanone
CID 165120917
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone
CID 165120947
1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methylbutan-1-one
CID 165120867
3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile
CID 165120876
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone
CID 165120925
[2-[[2-aminoethyl(methyl)amino]methyl]-3-[4,4-bis(methoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-cyclopropylmethanone
CID 165120877
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456564
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456625
N'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 165120886
N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 161224755
2-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl N-methylcarbamate
CID 139451514
N'-[[3-[4-[2-[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl]ethoxymethyl]-4-ethylcyclohexyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456709

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one?
The IUPAC name of 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one (CID 165120908) is 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one.
What is the SMILES notation for 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one?
The canonical SMILES for 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one is C=C(CCF)C(=O)N1CCn2nc(CN(C)CCNC)c(C3CCC(COC)(COC)CC3)c2C1.
What is the InChIKey of 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one?
The InChIKey is GHBYANYMNXTEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44FN5O3/c1-20(8-11-27)25(33)31-14-15-32-23(17-31)24(22(29-32)16-30(3)13-12-28-2)21-6-9-26(10-7-21,18-34-4)19-35-5/h21,28H,1,6-19H2,2-5H3.
What are the key properties of 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one?
1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one has a molecular weight of 493.67 g/mol, XLogP of 2.73, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one is sourced from PubChem (CID 165120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).