3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C29H40F4N6O2S — CID 46884382

IUPAC3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIInChI=1S/C29H40F4N6O2S/c30-21-6-11-36(12-7-21)14-15-42-26-16-20(4-5-24(26)29(31,32)33)27-23-19-38(28(34)41)13-8-25(23)39(35-27)18-22(40)17-37-9-2-1-3-10-37/h4-5,16,21-22,40H,1-3,6-15,17-19H2,(H2,34,41)/t22-/m0/s1
InChIKeyUYZBARWQZSYLIG-QFIPXVFZSA-N
MW612.74 g/mol
LogP4.38
Rot. Bonds9

About 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 46884382) has the molecular formula C29H40F4N6O2S and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID46884382
Molecular FormulaC29H40F4N6O2S
Molecular Weight612.74 g/mol
Exact Mass612.29
IUPAC Name3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESNC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIInChI=1S/C29H40F4N6O2S/c30-21-6-11-36(12-7-21)14-15-42-26-16-20(4-5-24(26)29(31,32)33)27-23-19-38(28(34)41)13-8-25(23)39(35-27)18-22(40)17-37-9-2-1-3-10-37/h4-5,16,21-22,40H,1-3,6-15,17-19H2,(H2,34,41)/t22-/m0/s1
InChIKeyUYZBARWQZSYLIG-QFIPXVFZSA-N
XLogP4.38
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.74
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 46884382) is 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1.
What is the InChIKey of 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is UYZBARWQZSYLIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H40F4N6O2S/c30-21-6-11-36(12-7-21)14-15-42-26-16-20(4-5-24(26)29(31,32)33)27-23-19-38(28(34)41)13-8-25(23)39(35-27)18-22(40)17-37-9-2-1-3-10-37/h4-5,16,21-22,40H,1-3,6-15,17-19H2,(H2,34,41)/t22-/m0/s1.
What are the key properties of 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 46884382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).