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

C31H45F4N5O4S2 — CID 69077229

IUPAC(2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CC[C@H](F)C4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H45F4N5O4S2/c1-30(2,42)22-6-10-37(11-7-22)18-24(41)19-40-27-9-13-39(46(3,43)44)20-25(27)29(36-40)21-4-5-26(31(33,34)35)28(16-21)45-15-14-38-12-8-23(32)17-38/h4-5,16,22-24,41-42H,6-15,17-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyYMRGTCAVJXUNGE-ZEQRLZLVSA-N
MW691.86 g/mol
LogP3.87
Rot. Bonds11

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

(2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol (PubChem CID 69077229) has the molecular formula C31H45F4N5O4S2 and a molecular weight of 691.86 g/mol. Its IUPAC name is (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
PubChem CID69077229
Molecular FormulaC31H45F4N5O4S2
Molecular Weight691.86 g/mol
Exact Mass691.28
IUPAC Name(2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CC[C@H](F)C4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H45F4N5O4S2/c1-30(2,42)22-6-10-37(11-7-22)18-24(41)19-40-27-9-13-39(46(3,43)44)20-25(27)29(36-40)21-4-5-26(31(33,34)35)28(16-21)45-15-14-38-12-8-23(32)17-38/h4-5,16,22-24,41-42H,6-15,17-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyYMRGTCAVJXUNGE-ZEQRLZLVSA-N
XLogP3.87
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.86
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol (CID 69077229) is (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol is CC(C)(O)C1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CC[C@H](F)C4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is YMRGTCAVJXUNGE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H45F4N5O4S2/c1-30(2,42)22-6-10-37(11-7-22)18-24(41)19-40-27-9-13-39(46(3,43)44)20-25(27)29(36-40)21-4-5-26(31(33,34)35)28(16-21)45-15-14-38-12-8-23(32)17-38/h4-5,16,22-24,41-42H,6-15,17-20H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol?
(2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 691.86 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 69077229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).