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

C33H43F4N7O4S2 — CID 69082106

IUPAC1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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(F)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C33H43F4N7O4S2/c1-50(46,47)43-16-9-29-27(22-43)31(23-3-4-28(33(35,36)37)30(19-23)49-18-17-41-12-5-24(34)6-13-41)40-44(29)21-25(45)20-42-14-7-26(8-15-42)48-32-38-10-2-11-39-32/h2-4,10-11,19,24-26,45H,5-9,12-18,20-22H2,1H3
InChIKeyJOFTXIXMENSEGC-UHFFFAOYSA-N
MW741.88 g/mol
LogP4.11
Rot. Bonds12

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

1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol (PubChem CID 69082106) has the molecular formula C33H43F4N7O4S2 and a molecular weight of 741.88 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
PubChem CID69082106
Molecular FormulaC33H43F4N7O4S2
Molecular Weight741.88 g/mol
Exact Mass741.28
IUPAC Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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(F)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C33H43F4N7O4S2/c1-50(46,47)43-16-9-29-27(22-43)31(23-3-4-28(33(35,36)37)30(19-23)49-18-17-41-12-5-24(34)6-13-41)40-44(29)21-25(45)20-42-14-7-26(8-15-42)48-32-38-10-2-11-39-32/h2-4,10-11,19,24-26,45H,5-9,12-18,20-22H2,1H3
InChIKeyJOFTXIXMENSEGC-UHFFFAOYSA-N
XLogP4.11
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol (CID 69082106) is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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(F)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1.
What is the InChIKey of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
The InChIKey is JOFTXIXMENSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F4N7O4S2/c1-50(46,47)43-16-9-29-27(22-43)31(23-3-4-28(33(35,36)37)30(19-23)49-18-17-41-12-5-24(34)6-13-41)40-44(29)21-25(45)20-42-14-7-26(8-15-42)48-32-38-10-2-11-39-32/h2-4,10-11,19,24-26,45H,5-9,12-18,20-22H2,1H3.
What are the key properties of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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 741.88 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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 69082106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).