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

C32H41F4N5O3S — CID 131953437

IUPAC(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCC1(C)CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(CNCc4ccc(F)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C32H41F4N5O3S/c1-31(2)11-14-39(15-12-31)19-26(42)20-41-29-10-13-40(45(3,43)44)21-27(29)30(38-41)23-6-9-28(32(34,35)36)24(16-23)18-37-17-22-4-7-25(33)8-5-22/h4-9,16,26,37,42H,10-15,17-21H2,1-3H3/t26-/m0/s1
InChIKeyQCRLHLMORQICFX-SANMLTNESA-N
MW651.77 g/mol
LogP4.80
Rot. Bonds10

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

(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 131953437) has the molecular formula C32H41F4N5O3S and a molecular weight of 651.77 g/mol. Its IUPAC name is (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-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-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID131953437
Molecular FormulaC32H41F4N5O3S
Molecular Weight651.77 g/mol
Exact Mass651.29
IUPAC Name(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCC1(C)CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(CNCc4ccc(F)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C32H41F4N5O3S/c1-31(2)11-14-39(15-12-31)19-26(42)20-41-29-10-13-40(45(3,43)44)21-27(29)30(38-41)23-6-9-28(32(34,35)36)24(16-23)18-37-17-22-4-7-25(33)8-5-22/h4-9,16,26,37,42H,10-15,17-21H2,1-3H3/t26-/m0/s1
InChIKeyQCRLHLMORQICFX-SANMLTNESA-N
XLogP4.80
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-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-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-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-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 131953437) is (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-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-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-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-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is CC1(C)CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(CNCc4ccc(F)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is QCRLHLMORQICFX-SANMLTNESA-N. The full InChI is InChI=1S/C32H41F4N5O3S/c1-31(2)11-14-39(15-12-31)19-26(42)20-41-29-10-13-40(45(3,43)44)21-27(29)30(38-41)23-6-9-28(32(34,35)36)24(16-23)18-37-17-22-4-7-25(33)8-5-22/h4-9,16,26,37,42H,10-15,17-21H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 651.77 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-[3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 131953437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).