1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol

C29H41F4N5OS — CID 46884379

IUPAC1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol
SMILESCN1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIInChI=1S/C29H41F4N5OS/c1-35-12-9-26-24(20-35)28(34-38(26)19-23(39)18-37-10-3-2-4-11-37)21-5-6-25(29(31,32)33)27(17-21)40-16-15-36-13-7-22(30)8-14-36/h5-6,17,22-23,39H,2-4,7-16,18-20H2,1H3
InChIKeyMHDGQTOZQLQWQP-UHFFFAOYSA-N
MW583.74 g/mol
LogP4.93
Rot. Bonds9

About 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol

1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol (PubChem CID 46884379) has the molecular formula C29H41F4N5OS and a molecular weight of 583.74 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol
PubChem CID46884379
Molecular FormulaC29H41F4N5OS
Molecular Weight583.74 g/mol
Exact Mass583.30
IUPAC Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol
SMILESCN1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIInChI=1S/C29H41F4N5OS/c1-35-12-9-26-24(20-35)28(34-38(26)19-23(39)18-37-10-3-2-4-11-37)21-5-6-25(29(31,32)33)27(17-21)40-16-15-36-13-7-22(30)8-14-36/h5-6,17,22-23,39H,2-4,7-16,18-20H2,1H3
InChIKeyMHDGQTOZQLQWQP-UHFFFAOYSA-N
XLogP4.93
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-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-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol (CID 46884379) is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol is CN1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1.
What is the InChIKey of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is MHDGQTOZQLQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F4N5OS/c1-35-12-9-26-24(20-35)28(34-38(26)19-23(39)18-37-10-3-2-4-11-37)21-5-6-25(29(31,32)33)27(17-21)40-16-15-36-13-7-22(30)8-14-36/h5-6,17,22-23,39H,2-4,7-16,18-20H2,1H3.
What are the key properties of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 583.74 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 46884379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).