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

C33H49F3N6O3S2 — CID 69077179

IUPAC1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C33H49F3N6O3S2/c1-47(44,45)41-18-11-30-28(24-41)32(37-42(30)23-27(43)22-39-16-9-26(10-17-39)40-14-5-6-15-40)25-7-8-29(33(34,35)36)31(21-25)46-20-19-38-12-3-2-4-13-38/h7-8,21,26-27,43H,2-6,9-20,22-24H2,1H3
InChIKeyWIZDYNDXWZSVQW-UHFFFAOYSA-N
MW698.92 g/mol
LogP4.39
Rot. Bonds11

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

1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol (PubChem CID 69077179) has the molecular formula C33H49F3N6O3S2 and a molecular weight of 698.92 g/mol. Its IUPAC name is 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
PubChem CID69077179
Molecular FormulaC33H49F3N6O3S2
Molecular Weight698.92 g/mol
Exact Mass698.33
IUPAC Name1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C33H49F3N6O3S2/c1-47(44,45)41-18-11-30-28(24-41)32(37-42(30)23-27(43)22-39-16-9-26(10-17-39)40-14-5-6-15-40)25-7-8-29(33(34,35)36)31(21-25)46-20-19-38-12-3-2-4-13-38/h7-8,21,26-27,43H,2-6,9-20,22-24H2,1H3
InChIKeyWIZDYNDXWZSVQW-UHFFFAOYSA-N
XLogP4.39
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-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-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol (CID 69077179) is 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3)CC2)C1.
What is the InChIKey of 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is WIZDYNDXWZSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F3N6O3S2/c1-47(44,45)41-18-11-30-28(24-41)32(37-42(30)23-27(43)22-39-16-9-26(10-17-39)40-14-5-6-15-40)25-7-8-29(33(34,35)36)31(21-25)46-20-19-38-12-3-2-4-13-38/h7-8,21,26-27,43H,2-6,9-20,22-24H2,1H3.
What are the key properties of 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 698.92 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).