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-ylpiperazin-1-yl)propan-2-ol

C31H41F3N8O4S2 — CID 69076655

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-ylpiperazin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C31H41F3N8O4S2/c1-48(44,45)41-8-5-27-25(22-41)29(23-3-4-26(31(32,33)34)28(19-23)47-18-15-38-13-16-46-17-14-38)37-42(27)21-24(43)20-39-9-11-40(12-10-39)30-35-6-2-7-36-30/h2-4,6-7,19,24,43H,5,8-18,20-22H2,1H3
InChIKeyDHMLBYURNVYHHA-UHFFFAOYSA-N
MW710.85 g/mol
LogP2.28
Rot. Bonds11

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-ylpiperazin-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-ylpiperazin-1-yl)propan-2-ol (PubChem CID 69076655) has the molecular formula C31H41F3N8O4S2 and a molecular weight of 710.85 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-ylpiperazin-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-ylpiperazin-1-yl)propan-2-ol
PubChem CID69076655
Molecular FormulaC31H41F3N8O4S2
Molecular Weight710.85 g/mol
Exact Mass710.26
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-ylpiperazin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C31H41F3N8O4S2/c1-48(44,45)41-8-5-27-25(22-41)29(23-3-4-26(31(32,33)34)28(19-23)47-18-15-38-13-16-46-17-14-38)37-42(27)21-24(43)20-39-9-11-40(12-10-39)30-35-6-2-7-36-30/h2-4,6-7,19,24,43H,5,8-18,20-22H2,1H3
InChIKeyDHMLBYURNVYHHA-UHFFFAOYSA-N
XLogP2.28
TPSA120.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 52.28
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-ylpiperazin-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-ylpiperazin-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-ylpiperazin-1-yl)propan-2-ol (CID 69076655) 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-ylpiperazin-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-ylpiperazin-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-ylpiperazin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCN(c3ncccn3)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-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is DHMLBYURNVYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N8O4S2/c1-48(44,45)41-8-5-27-25(22-41)29(23-3-4-26(31(32,33)34)28(19-23)47-18-15-38-13-16-46-17-14-38)37-42(27)21-24(43)20-39-9-11-40(12-10-39)30-35-6-2-7-36-30/h2-4,6-7,19,24,43H,5,8-18,20-22H2,1H3.
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-ylpiperazin-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-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 710.85 g/mol, XLogP of 2.28, 11 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-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 69076655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).