1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol

C31H39F5N8O3S2 — CID 69080106

IUPAC1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)nn2CC(O)CN2CCN(c3cnccn3)CC2)C1
InChIInChI=1S/C31H39F5N8O3S2/c1-49(46,47)43-8-4-26-24(20-43)29(39-44(26)19-23(45)18-40-10-12-42(13-11-40)28-17-37-6-7-38-28)22-2-3-25(31(34,35)36)27(16-22)48-15-14-41-9-5-30(32,33)21-41/h2-3,6-7,16-17,23,45H,4-5,8-15,18-21H2,1H3
InChIKeyGVMDJQMHIWYBBM-UHFFFAOYSA-N
MW730.83 g/mol
LogP3.29
Rot. Bonds11

About 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol

1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 69080106) has the molecular formula C31H39F5N8O3S2 and a molecular weight of 730.83 g/mol. Its IUPAC name is 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID69080106
Molecular FormulaC31H39F5N8O3S2
Molecular Weight730.83 g/mol
Exact Mass730.25
IUPAC Name1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)nn2CC(O)CN2CCN(c3cnccn3)CC2)C1
InChIInChI=1S/C31H39F5N8O3S2/c1-49(46,47)43-8-4-26-24(20-43)29(39-44(26)19-23(45)18-40-10-12-42(13-11-40)28-17-37-6-7-38-28)22-2-3-25(31(34,35)36)27(16-22)48-15-14-41-9-5-30(32,33)21-41/h2-3,6-7,16-17,23,45H,4-5,8-15,18-21H2,1H3
InChIKeyGVMDJQMHIWYBBM-UHFFFAOYSA-N
XLogP3.29
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol (CID 69080106) is 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)nn2CC(O)CN2CCN(c3cnccn3)CC2)C1.
What is the InChIKey of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is GVMDJQMHIWYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5N8O3S2/c1-49(46,47)43-8-4-26-24(20-43)29(39-44(26)19-23(45)18-40-10-12-42(13-11-40)28-17-37-6-7-38-28)22-2-3-25(31(34,35)36)27(16-22)48-15-14-41-9-5-30(32,33)21-41/h2-3,6-7,16-17,23,45H,4-5,8-15,18-21H2,1H3.
What are the key properties of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol?
1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 730.83 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 69080106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).