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

C37H51F3N8O4S2 — CID 69080038

IUPAC1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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(SCCN4CCC(N5CCCC5)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C37H51F3N8O4S2/c1-54(50,51)47-20-11-33-31(26-47)35(43-48(33)25-29(49)24-45-18-9-30(10-19-45)52-36-41-12-4-13-42-36)27-5-6-32(37(38,39)40)34(23-27)53-22-21-44-16-7-28(8-17-44)46-14-2-3-15-46/h4-6,12-13,23,28-30,49H,2-3,7-11,14-22,24-26H2,1H3
InChIKeyOQRQOWUGNIOINB-UHFFFAOYSA-N
MW793.00 g/mol
LogP4.23
Rot. Bonds13

About 1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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 69080038) has the molecular formula C37H51F3N8O4S2 and a molecular weight of 793.00 g/mol. Its IUPAC name is 1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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 CID69080038
Molecular FormulaC37H51F3N8O4S2
Molecular Weight793.00 g/mol
Exact Mass792.34
IUPAC Name1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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(SCCN4CCC(N5CCCC5)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C37H51F3N8O4S2/c1-54(50,51)47-20-11-33-31(26-47)35(43-48(33)25-29(49)24-45-18-9-30(10-19-45)52-36-41-12-4-13-42-36)27-5-6-32(37(38,39)40)34(23-27)53-22-21-44-16-7-28(8-17-44)46-14-2-3-15-46/h4-6,12-13,23,28-30,49H,2-3,7-11,14-22,24-26H2,1H3
InChIKeyOQRQOWUGNIOINB-UHFFFAOYSA-N
XLogP4.23
TPSA120.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.00
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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 69080038) is 1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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(SCCN4CCC(N5CCCC5)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1.
What is the InChIKey of 1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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 OQRQOWUGNIOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F3N8O4S2/c1-54(50,51)47-20-11-33-31(26-47)35(43-48(33)25-29(49)24-45-18-9-30(10-19-45)52-36-41-12-4-13-42-36)27-5-6-32(37(38,39)40)34(23-27)53-22-21-44-16-7-28(8-17-44)46-14-2-3-15-46/h4-6,12-13,23,28-30,49H,2-3,7-11,14-22,24-26H2,1H3.
What are the key properties of 1-[5-methylsulfonyl-3-[3-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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 793.00 g/mol, XLogP of 4.23, 13 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-(4-pyrrolidin-1-ylpiperidin-1-yl)ethylsulfanyl]-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 69080038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).