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

C27H40F3N5O3S2 — CID 46884336

IUPAC1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C27H40F3N5O3S2/c1-3-10-31-17-21(36)18-35-24-9-13-34(40(2,37)38)19-22(24)26(32-35)20-7-8-23(27(28,29)30)25(16-20)39-15-14-33-11-5-4-6-12-33/h7-8,16,21,31,36H,3-6,9-15,17-19H2,1-2H3
InChIKeyFALXBEBAALSISH-UHFFFAOYSA-N
MW603.78 g/mol
LogP3.83
Rot. Bonds12

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-(propylamino)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-(propylamino)propan-2-ol (PubChem CID 46884336) has the molecular formula C27H40F3N5O3S2 and a molecular weight of 603.78 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-(propylamino)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-(propylamino)propan-2-ol
PubChem CID46884336
Molecular FormulaC27H40F3N5O3S2
Molecular Weight603.78 g/mol
Exact Mass603.25
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-(propylamino)propan-2-ol
SMILESCCCNCC(O)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C27H40F3N5O3S2/c1-3-10-31-17-21(36)18-35-24-9-13-34(40(2,37)38)19-22(24)26(32-35)20-7-8-23(27(28,29)30)25(16-20)39-15-14-33-11-5-4-6-12-33/h7-8,16,21,31,36H,3-6,9-15,17-19H2,1-2H3
InChIKeyFALXBEBAALSISH-UHFFFAOYSA-N
XLogP3.83
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.78
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(propylamino)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-(propylamino)propan-2-ol (CID 46884336) 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-(propylamino)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-(propylamino)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-(propylamino)propan-2-ol is CCCNCC(O)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCCCC3)c2)c2c1CCN(S(C)(=O)=O)C2.
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-(propylamino)propan-2-ol?
The InChIKey is FALXBEBAALSISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3N5O3S2/c1-3-10-31-17-21(36)18-35-24-9-13-34(40(2,37)38)19-22(24)26(32-35)20-7-8-23(27(28,29)30)25(16-20)39-15-14-33-11-5-4-6-12-33/h7-8,16,21,31,36H,3-6,9-15,17-19H2,1-2H3.
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-(propylamino)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-(propylamino)propan-2-ol has a molecular weight of 603.78 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(propylamino)propan-2-ol is sourced from PubChem (CID 46884336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).