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

C32H45F3N6O4S2 — CID 69079075

IUPAC1-[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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H45F3N6O4S2/c1-47(44,45)39-16-10-28-26(22-39)31(23-6-7-27(32(33,34)35)29(19-23)46-18-17-37-11-2-3-12-37)36-41(28)21-25(42)20-38-14-8-24(9-15-38)40-13-4-5-30(40)43/h6-7,19,24-25,42H,2-5,8-18,20-22H2,1H3
InChIKeyZYDJWENICMAACB-UHFFFAOYSA-N
MW698.88 g/mol
LogP3.52
Rot. Bonds11

About 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

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 (PubChem CID 69079075) has the molecular formula C32H45F3N6O4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID69079075
Molecular FormulaC32H45F3N6O4S2
Molecular Weight698.88 g/mol
Exact Mass698.29
IUPAC Name1-[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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H45F3N6O4S2/c1-47(44,45)39-16-10-28-26(22-39)31(23-6-7-27(32(33,34)35)29(19-23)46-18-17-37-11-2-3-12-37)36-41(28)21-25(42)20-38-14-8-24(9-15-38)40-13-4-5-30(40)43/h6-7,19,24-25,42H,2-5,8-18,20-22H2,1H3
InChIKeyZYDJWENICMAACB-UHFFFAOYSA-N
XLogP3.52
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(S)-1-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(2-hydroxy-3-(piperidin-1-yl)propyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-2-hydroxyethanone
CID 46884388
rac-2-(5-(1-(2-hydroxy-3-(4-(pyridin-2-yl)piperidin-1-yl)propyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)-1-(pyrrolidin-1-yl)ethanone
CID 46884495
(4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one
CID 69079589
1-(1-(3-(3-(3-(2-(4-methylpiperazin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one
CID 25102859
rac-N-(2-(5-(1-(2-hydroxy-3-(4-(2-oxopyrrolidin-1-yl)piperidin-1-yl)propyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)ethyl)piperidine-3-carboxamide
CID 25102865
1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(pyrrolidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one
CID 25102978
1-(1-(3-(3-(3-(2-(benzylamino)ethylthio)-4-(trifluoromethyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one
CID 25102980
rac-4-fluoro-N-(2-(5-(1-(2-hydroxy-3-(4-(2-oxopyrrolidin-1-yl)piperidin-1-yl)propyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)ethyl)benzamide
CID 25102981
rac-4-(dimethylamino)-N-(2-(5-(1-(2-hydroxy-3-(4-(2-oxopyrrolidin-1-yl)piperidin-1-yl)propyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)ethyl)benzamide
CID 25102982
rac-N-(2-(5-(1-(2-hydroxy-3-(4-(2-oxopyrrolidin-1-yl)piperidin-1-yl)propyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)ethyl)benzamide
CID 25103218
5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(3-(4-(pyrrolidin-1-yl)piperidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 25103581
5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(3-(pyrrolidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 25103705

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 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?
The InChIKey is ZYDJWENICMAACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N6O4S2/c1-47(44,45)39-16-10-28-26(22-39)31(23-6-7-27(32(33,34)35)29(19-23)46-18-17-37-11-2-3-12-37)36-41(28)21-25(42)20-38-14-8-24(9-15-38)40-13-4-5-30(40)43/h6-7,19,24-25,42H,2-5,8-18,20-22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 698.88 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69079075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).