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

C29H34F3N6O4S+ — CID 166612019

IUPAC(2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)C[NH+]2CCC(c3cnc4ccn(O)cc3-4)CC2)C1
InChIInChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1
InChIKeyOHGFFZPHDXPGML-QFIPXVFZSA-O
MW619.69 g/mol
LogP2.25
Rot. Bonds7

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

(2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 166612019) has the molecular formula C29H34F3N6O4S+ and a molecular weight of 619.69 g/mol. Its IUPAC name is (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID166612019
Molecular FormulaC29H34F3N6O4S+
Molecular Weight619.69 g/mol
Exact Mass619.23
IUPAC Name(2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)C[NH+]2CCC(c3cnc4ccn(O)cc3-4)CC2)C1
InChIInChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1
InChIKeyOHGFFZPHDXPGML-QFIPXVFZSA-O
XLogP2.25
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.69
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 166612019) is (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)C[NH+]2CCC(c3cnc4ccn(O)cc3-4)CC2)C1.
What is the InChIKey of (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is OHGFFZPHDXPGML-QFIPXVFZSA-O. The full InChI is InChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1.
What are the key properties of (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
(2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 619.69 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-hydroxypyrrolo[3,2-c]pyridin-3-yl)piperidin-1-ium-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 166612019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).