1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol

C32H42F3N7O5S2 — CID 69079964

IUPAC1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C32H42F3N7O5S2/c1-49(44,45)41-12-7-28-26(22-41)30(23-3-4-27(32(33,34)35)29(19-23)48-18-15-39-13-16-46-17-14-39)38-42(28)21-24(43)20-40-10-5-25(6-11-40)47-31-36-8-2-9-37-31/h2-4,8-9,19,24-25,43H,5-7,10-18,20-22H2,1H3
InChIKeyARNLXPBMRAPHGB-UHFFFAOYSA-N
MW725.86 g/mol
LogP3.01
Rot. Bonds12

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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol (PubChem CID 69079964) has the molecular formula C32H42F3N7O5S2 and a molecular weight of 725.86 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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
PubChem CID69079964
Molecular FormulaC32H42F3N7O5S2
Molecular Weight725.86 g/mol
Exact Mass725.26
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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C32H42F3N7O5S2/c1-49(44,45)41-12-7-28-26(22-41)30(23-3-4-27(32(33,34)35)29(19-23)48-18-15-39-13-16-46-17-14-39)38-42(28)21-24(43)20-40-10-5-25(6-11-40)47-31-36-8-2-9-37-31/h2-4,8-9,19,24-25,43H,5-7,10-18,20-22H2,1H3
InChIKeyARNLXPBMRAPHGB-UHFFFAOYSA-N
XLogP3.01
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol (CID 69079964) 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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
The InChIKey is ARNLXPBMRAPHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N7O5S2/c1-49(44,45)41-12-7-28-26(22-41)30(23-3-4-27(32(33,34)35)29(19-23)48-18-15-39-13-16-46-17-14-39)38-42(28)21-24(43)20-40-10-5-25(6-11-40)47-31-36-8-2-9-37-31/h2-4,8-9,19,24-25,43H,5-7,10-18,20-22H2,1H3.
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-(4-pyrimidin-2-yloxypiperidin-1-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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol has a molecular weight of 725.86 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 12 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-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69079964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).