1-[1-[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

C32H45F3N6O3S2 — CID 25102978

IUPAC1-[1-[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)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H45F3N6O3S2/c1-46(43,44)39-19-11-28-26(23-39)31(24-7-8-27(32(33,34)35)29(22-24)45-21-20-37-12-2-3-13-37)36-41(28)16-5-14-38-17-9-25(10-18-38)40-15-4-6-30(40)42/h7-8,22,25H,2-6,9-21,23H2,1H3
InChIKeyUUTGEWBMLRYYBX-UHFFFAOYSA-N
MW682.88 g/mol
LogP4.55
Rot. Bonds11

About 1-[1-[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-[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 25102978) has the molecular formula C32H45F3N6O3S2 and a molecular weight of 682.88 g/mol. Its IUPAC name is 1-[1-[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-[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 CID25102978
Molecular FormulaC32H45F3N6O3S2
Molecular Weight682.88 g/mol
Exact Mass682.29
IUPAC Name1-[1-[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)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H45F3N6O3S2/c1-46(43,44)39-19-11-28-26(23-39)31(24-7-8-27(32(33,34)35)29(22-24)45-21-20-37-12-2-3-13-37)36-41(28)16-5-14-38-17-9-25(10-18-38)40-15-4-6-30(40)42/h7-8,22,25H,2-6,9-21,23H2,1H3
InChIKeyUUTGEWBMLRYYBX-UHFFFAOYSA-N
XLogP4.55
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.88
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[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

(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-(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-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
4-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)morpholine
CID 25103706
5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(3-(piperidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 25103831
1-(1-(3-(3-(3-(2-(2-methylpyrrolidin-1-yl)-2-oxoethylthio)-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 25104073
1-(1-(3-(3-(3-(2-(4-(hydroxymethyl)piperidin-1-yl)-2-oxoethylthio)-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 25104074
1-(1-(3-(3-(3-(2-(4-hydroxypiperidin-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 25104315

Frequently Asked Questions

What is the IUPAC name of 1-[1-[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-[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 25102978) is 1-[1-[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-[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-[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)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[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 UUTGEWBMLRYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N6O3S2/c1-46(43,44)39-19-11-28-26(23-39)31(24-7-8-27(32(33,34)35)29(22-24)45-21-20-37-12-2-3-13-37)36-41(28)16-5-14-38-17-9-25(10-18-38)40-15-4-6-30(40)42/h7-8,22,25H,2-6,9-21,23H2,1H3.
What are the key properties of 1-[1-[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-[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 682.88 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[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 25102978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).