1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol

C58H74F6N14O8S4 — CID 91598268

IUPAC1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)C(C(C(O)CN2CCc3[nH]ncc3C2)n2nc(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)N2CCc3nc[nH]c3C2)C1
InChIInChI=1S/C58H74F6N14O8S4/c1-89(81,82)75-13-9-47-40(31-75)53(37-3-5-42(57(59,60)61)51(27-37)87-25-19-71-15-21-85-22-16-71)69-77(47)35-50(80)55(74-12-8-45-46(33-74)66-36-65-45)56(49(79)34-73-11-7-44-39(30-73)29-67-68-44)78-48-10-14-76(90(2,83)84)32-41(48)54(70-78)38-4-6-43(58(62,63)64)52(28-38)88-26-20-72-17-23-86-24-18-72/h3-6,27-29,36,49-50,55-56,79-80H,7-26,30-35H2,1-2H3,(H,65,66)(H,67,68)
InChIKeyGACUTOQTCZYEJS-UHFFFAOYSA-N
MW1337.58 g/mol
LogP4.83
Rot. Bonds21

About 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol

1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol (PubChem CID 91598268) has the molecular formula C58H74F6N14O8S4 and a molecular weight of 1337.58 g/mol. Its IUPAC name is 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol.

Molecular Properties

Compound Name1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol
PubChem CID91598268
Molecular FormulaC58H74F6N14O8S4
Molecular Weight1337.58 g/mol
Exact Mass1336.46
IUPAC Name1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)C(C(C(O)CN2CCc3[nH]ncc3C2)n2nc(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)N2CCc3nc[nH]c3C2)C1
InChIInChI=1S/C58H74F6N14O8S4/c1-89(81,82)75-13-9-47-40(31-75)53(37-3-5-42(57(59,60)61)51(27-37)87-25-19-71-15-21-85-22-16-71)69-77(47)35-50(80)55(74-12-8-45-46(33-74)66-36-65-45)56(49(79)34-73-11-7-44-39(30-73)29-67-68-44)78-48-10-14-76(90(2,83)84)32-41(48)54(70-78)38-4-6-43(58(62,63)64)52(28-38)88-26-20-72-17-23-86-24-18-72/h3-6,27-29,36,49-50,55-56,79-80H,7-26,30-35H2,1-2H3,(H,65,66)(H,67,68)
InChIKeyGACUTOQTCZYEJS-UHFFFAOYSA-N
XLogP4.83
TPSA239.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.58
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol with MolForge

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Related Compounds

1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-ol
CID 69080918
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 161371041
1-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;(3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[3,5-dimethyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 167638845
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 160569993

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol?
The IUPAC name of 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol (CID 91598268) is 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol.
What is the SMILES notation for 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol?
The canonical SMILES for 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)C(C(C(O)CN2CCc3[nH]ncc3C2)n2nc(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)N2CCc3nc[nH]c3C2)C1.
What is the InChIKey of 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol?
The InChIKey is GACUTOQTCZYEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74F6N14O8S4/c1-89(81,82)75-13-9-47-40(31-75)53(37-3-5-42(57(59,60)61)51(27-37)87-25-19-71-15-21-85-22-16-71)69-77(47)35-50(80)55(74-12-8-45-46(33-74)66-36-65-45)56(49(79)34-73-11-7-44-39(30-73)29-67-68-44)78-48-10-14-76(90(2,83)84)32-41(48)54(70-78)38-4-6-43(58(62,63)64)52(28-38)88-26-20-72-17-23-86-24-18-72/h3-6,27-29,36,49-50,55-56,79-80H,7-26,30-35H2,1-2H3,(H,65,66)(H,67,68).
What are the key properties of 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol?
1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol has a molecular weight of 1337.58 g/mol, XLogP of 4.83, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)hexane-2,5-diol is sourced from PubChem (CID 91598268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).