1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C33H48F3N7O3S2 — CID 25102859

IUPAC1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCN1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIInChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3
InChIKeyHXLZKNXUQROSDU-UHFFFAOYSA-N
MW711.92 g/mol
LogP3.70
Rot. Bonds11

About 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25102859) has the molecular formula C33H48F3N7O3S2 and a molecular weight of 711.92 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25102859
Molecular FormulaC33H48F3N7O3S2
Molecular Weight711.92 g/mol
Exact Mass711.32
IUPAC Name1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCN1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIInChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3
InChIKeyHXLZKNXUQROSDU-UHFFFAOYSA-N
XLogP3.70
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.92
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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
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-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-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25102859) is 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CN1CCN(CCSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is HXLZKNXUQROSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3.
What are the key properties of 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 711.92 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25102859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).