1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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

C40H53F3N6O3S2 — CID 69074622

IUPAC1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC(Cc5ccccc5)C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C40H53F3N6O3S2/c1-54(51,52)47-23-16-36-34(29-47)39(44-49(36)20-7-18-45-21-14-33(15-22-45)48-19-6-11-38(48)50)32-12-13-35(40(41,42)43)37(27-32)53-25-24-46-17-5-10-31(28-46)26-30-8-3-2-4-9-30/h2-4,8-9,12-13,27,31,33H,5-7,10-11,14-26,28-29H2,1H3
InChIKeyBIIBTIGVNDKQPM-UHFFFAOYSA-N
MW787.03 g/mol
LogP6.41
Rot. Bonds13

About 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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-(3-benzylpiperidin-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 69074622) has the molecular formula C40H53F3N6O3S2 and a molecular weight of 787.03 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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-(3-benzylpiperidin-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 CID69074622
Molecular FormulaC40H53F3N6O3S2
Molecular Weight787.03 g/mol
Exact Mass786.36
IUPAC Name1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC(Cc5ccccc5)C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C40H53F3N6O3S2/c1-54(51,52)47-23-16-36-34(29-47)39(44-49(36)20-7-18-45-21-14-33(15-22-45)48-19-6-11-38(48)50)32-12-13-35(40(41,42)43)37(27-32)53-25-24-46-17-5-10-31(28-46)26-30-8-3-2-4-9-30/h2-4,8-9,12-13,27,31,33H,5-7,10-11,14-26,28-29H2,1H3
InChIKeyBIIBTIGVNDKQPM-UHFFFAOYSA-N
XLogP6.41
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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-(3-benzylpiperidin-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 69074622) is 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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-(3-benzylpiperidin-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-(3-benzylpiperidin-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 CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC(Cc5ccccc5)C4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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 BIIBTIGVNDKQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F3N6O3S2/c1-54(51,52)47-23-16-36-34(29-47)39(44-49(36)20-7-18-45-21-14-33(15-22-45)48-19-6-11-38(48)50)32-12-13-35(40(41,42)43)37(27-32)53-25-24-46-17-5-10-31(28-46)26-30-8-3-2-4-9-30/h2-4,8-9,12-13,27,31,33H,5-7,10-11,14-26,28-29H2,1H3.
What are the key properties of 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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-(3-benzylpiperidin-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 787.03 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-(3-benzylpiperidin-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 69074622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).