5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane

C30H39F3N8O4S2 — CID 160719524

IUPAC5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane
SMILESCN(C)c1ccc2c(n1)n(C1CCN(C[C@H](O)n3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C.S
InChIInChI=1S/C30H37F3N8O4S.H2S/c1-36(2)25-10-9-24-28(34-25)40(29(43)37(24)3)21-11-14-38(15-12-21)18-26(42)41-23-13-16-39(46(4,44)45)17-22(23)27(35-41)19-5-7-20(8-6-19)30(31,32)33;/h5-10,21,26,42H,11-18H2,1-4H3;1H2/t26-;/m0./s1
InChIKeyRSXLTWCXEQDEKR-SNYZSRNZSA-N
MW696.82 g/mol
LogP2.94
Rot. Bonds7

About 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane

5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane (PubChem CID 160719524) has the molecular formula C30H39F3N8O4S2 and a molecular weight of 696.82 g/mol. Its IUPAC name is 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane.

Molecular Properties

Compound Name5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane
PubChem CID160719524
Molecular FormulaC30H39F3N8O4S2
Molecular Weight696.82 g/mol
Exact Mass696.25
IUPAC Name5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane
SMILESCN(C)c1ccc2c(n1)n(C1CCN(C[C@H](O)n3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C.S
InChIInChI=1S/C30H37F3N8O4S.H2S/c1-36(2)25-10-9-24-28(34-25)40(29(43)37(24)3)21-11-14-38(15-12-21)18-26(42)41-23-13-16-39(46(4,44)45)17-22(23)27(35-41)19-5-7-20(8-6-19)30(31,32)33;/h5-10,21,26,42H,11-18H2,1-4H3;1H2/t26-;/m0./s1
InChIKeyRSXLTWCXEQDEKR-SNYZSRNZSA-N
XLogP2.94
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane with MolForge

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Related Compounds

3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methoxy-1-methylimidazo[4,5-b]pyridin-2-one
CID 10233417
1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 59071356
1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-1-piperidin-1-ylpropan-2-ol
CID 173143809
1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 22293663
1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
CID 142115641
1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 162534609
1-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-pyrrolidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
CID 69079075
1-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 69077179
3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-indole-5-carbonitrile
CID 10121955
(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
1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
CID 90752553
1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 69079627

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane?
The IUPAC name of 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane (CID 160719524) is 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane.
What is the SMILES notation for 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane?
The canonical SMILES for 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane is CN(C)c1ccc2c(n1)n(C1CCN(C[C@H](O)n3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C.S.
What is the InChIKey of 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane?
The InChIKey is RSXLTWCXEQDEKR-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H37F3N8O4S.H2S/c1-36(2)25-10-9-24-28(34-25)40(29(43)37(24)3)21-11-14-38(15-12-21)18-26(42)41-23-13-16-39(46(4,44)45)17-22(23)27(35-41)19-5-7-20(8-6-19)30(31,32)33;/h5-10,21,26,42H,11-18H2,1-4H3;1H2/t26-;/m0./s1.
What are the key properties of 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane?
5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane has a molecular weight of 696.82 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3-[1-[(2S)-2-hydroxy-2-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]ethyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one;sulfane is sourced from PubChem (CID 160719524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).