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

C29H38F3N7O4S2 — CID 69080918

IUPAC1-[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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCc3nc[nH]c3C2)C1
InChIInChI=1S/C29H38F3N7O4S2/c1-45(41,42)38-7-5-26-22(17-38)28(35-39(26)16-21(40)15-37-6-4-24-25(18-37)34-19-33-24)20-2-3-23(29(30,31)32)27(14-20)44-13-10-36-8-11-43-12-9-36/h2-3,14,19,21,40H,4-13,15-18H2,1H3,(H,33,34)
InChIKeyWXLMBIWQEZCJAJ-UHFFFAOYSA-N
MW669.80 g/mol
LogP2.45
Rot. Bonds10

About 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

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 (PubChem CID 69080918) has the molecular formula C29H38F3N7O4S2 and a molecular weight of 669.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID69080918
Molecular FormulaC29H38F3N7O4S2
Molecular Weight669.80 g/mol
Exact Mass669.24
IUPAC Name1-[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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCc3nc[nH]c3C2)C1
InChIInChI=1S/C29H38F3N7O4S2/c1-45(41,42)38-7-5-26-22(17-38)28(35-39(26)16-21(40)15-37-6-4-24-25(18-37)34-19-33-24)20-2-3-23(29(30,31)32)27(14-20)44-13-10-36-8-11-43-12-9-36/h2-3,14,19,21,40H,4-13,15-18H2,1H3,(H,33,34)
InChIKeyWXLMBIWQEZCJAJ-UHFFFAOYSA-N
XLogP2.45
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCc3nc[nH]c3C2)C1.
What is the InChIKey of 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?
The InChIKey is WXLMBIWQEZCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O4S2/c1-45(41,42)38-7-5-26-22(17-38)28(35-39(26)16-21(40)15-37-6-4-24-25(18-37)34-19-33-24)20-2-3-23(29(30,31)32)27(14-20)44-13-10-36-8-11-43-12-9-36/h2-3,14,19,21,40H,4-13,15-18H2,1H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 669.80 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69080918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).