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

C31H46F3N5O3S2 — CID 69080443

IUPAC(2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCC1CCN(CCSc2cc(-c3nn(C[C@@H](O)CN4CCC(C)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIInChI=1S/C31H46F3N5O3S2/c1-22-6-11-36(12-7-22)16-17-43-29-18-24(4-5-27(29)31(32,33)34)30-26-21-38(44(3,41)42)15-10-28(26)39(35-30)20-25(40)19-37-13-8-23(2)9-14-37/h4-5,18,22-23,25,40H,6-17,19-21H2,1-3H3/t25-/m0/s1
InChIKeyQHMKAERPRFVSSQ-VWLOTQADSA-N
MW657.87 g/mol
LogP4.80
Rot. Bonds10

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

(2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 69080443) has the molecular formula C31H46F3N5O3S2 and a molecular weight of 657.87 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID69080443
Molecular FormulaC31H46F3N5O3S2
Molecular Weight657.87 g/mol
Exact Mass657.30
IUPAC Name(2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCC1CCN(CCSc2cc(-c3nn(C[C@@H](O)CN4CCC(C)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIInChI=1S/C31H46F3N5O3S2/c1-22-6-11-36(12-7-22)16-17-43-29-18-24(4-5-27(29)31(32,33)34)30-26-21-38(44(3,41)42)15-10-28(26)39(35-30)20-25(40)19-37-13-8-23(2)9-14-37/h4-5,18,22-23,25,40H,6-17,19-21H2,1-3H3/t25-/m0/s1
InChIKeyQHMKAERPRFVSSQ-VWLOTQADSA-N
XLogP4.80
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 69080443) is (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is CC1CCN(CCSc2cc(-c3nn(C[C@@H](O)CN4CCC(C)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is QHMKAERPRFVSSQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H46F3N5O3S2/c1-22-6-11-36(12-7-22)16-17-43-29-18-24(4-5-27(29)31(32,33)34)30-26-21-38(44(3,41)42)15-10-28(26)39(35-30)20-25(40)19-37-13-8-23(2)9-14-37/h4-5,18,22-23,25,40H,6-17,19-21H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
(2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 657.87 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperidin-1-yl)-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 69080443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).