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

C29H42F3N5O4S2 — CID 69077491

IUPAC(2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol
SMILESC[C@H]1COCCN1CCSc1cc(-c2nn(C[C@@H](O)CN3CCCCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C29H42F3N5O4S2/c1-21-20-41-14-12-35(21)13-15-42-27-16-22(6-7-25(27)29(30,31)32)28-24-19-36(43(2,39)40)11-8-26(24)37(33-28)18-23(38)17-34-9-4-3-5-10-34/h6-7,16,21,23,38H,3-5,8-15,17-20H2,1-2H3/t21-,23-/m0/s1
InChIKeyRSTFEXMAVIYOHQ-GMAHTHKFSA-N
MW645.81 g/mol
LogP3.55
Rot. Bonds10

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

(2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol (PubChem CID 69077491) has the molecular formula C29H42F3N5O4S2 and a molecular weight of 645.81 g/mol. Its IUPAC name is (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol
PubChem CID69077491
Molecular FormulaC29H42F3N5O4S2
Molecular Weight645.81 g/mol
Exact Mass645.26
IUPAC Name(2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol
SMILESC[C@H]1COCCN1CCSc1cc(-c2nn(C[C@@H](O)CN3CCCCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C29H42F3N5O4S2/c1-21-20-41-14-12-35(21)13-15-42-27-16-22(6-7-25(27)29(30,31)32)28-24-19-36(43(2,39)40)11-8-26(24)37(33-28)18-23(38)17-34-9-4-3-5-10-34/h6-7,16,21,23,38H,3-5,8-15,17-20H2,1-2H3/t21-,23-/m0/s1
InChIKeyRSTFEXMAVIYOHQ-GMAHTHKFSA-N
XLogP3.55
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol (CID 69077491) is (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol is C[C@H]1COCCN1CCSc1cc(-c2nn(C[C@@H](O)CN3CCCCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is RSTFEXMAVIYOHQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H42F3N5O4S2/c1-21-20-41-14-12-35(21)13-15-42-27-16-22(6-7-25(27)29(30,31)32)28-24-19-36(43(2,39)40)11-8-26(24)37(33-28)18-23(38)17-34-9-4-3-5-10-34/h6-7,16,21,23,38H,3-5,8-15,17-20H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 645.81 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[3-[2-[(3S)-3-methylmorpholin-4-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 69077491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).