1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C36H42ClF3N6O3S — CID 69099395

IUPAC1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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(Cl)c(C#Cc4ccc(CNCC(F)(F)F)cc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C36H42ClF3N6O3S/c1-50(48,49)44-21-15-33-31(24-44)35(42-46(33)18-3-16-43-19-13-30(14-20-43)45-17-2-4-34(45)47)29-11-12-32(37)28(22-29)10-9-26-5-7-27(8-6-26)23-41-25-36(38,39)40/h5-8,11-12,22,30,41H,2-4,13-21,23-25H2,1H3
InChIKeyHJJJQOLPUQZAHO-UHFFFAOYSA-N
MW731.29 g/mol
LogP5.05
Rot. Bonds10

About 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 69099395) has the molecular formula C36H42ClF3N6O3S and a molecular weight of 731.29 g/mol. Its IUPAC name is 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID69099395
Molecular FormulaC36H42ClF3N6O3S
Molecular Weight731.29 g/mol
Exact Mass730.27
IUPAC Name1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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(Cl)c(C#Cc4ccc(CNCC(F)(F)F)cc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C36H42ClF3N6O3S/c1-50(48,49)44-21-15-33-31(24-44)35(42-46(33)18-3-16-43-19-13-30(14-20-43)45-17-2-4-34(45)47)29-11-12-32(37)28(22-29)10-9-26-5-7-27(8-6-26)23-41-25-36(38,39)40/h5-8,11-12,22,30,41H,2-4,13-21,23-25H2,1H3
InChIKeyHJJJQOLPUQZAHO-UHFFFAOYSA-N
XLogP5.05
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 69099395) is 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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(Cl)c(C#Cc4ccc(CNCC(F)(F)F)cc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is HJJJQOLPUQZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF3N6O3S/c1-50(48,49)44-21-15-33-31(24-44)35(42-46(33)18-3-16-43-19-13-30(14-20-43)45-17-2-4-34(45)47)29-11-12-32(37)28(22-29)10-9-26-5-7-27(8-6-26)23-41-25-36(38,39)40/h5-8,11-12,22,30,41H,2-4,13-21,23-25H2,1H3.
What are the key properties of 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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 731.29 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[4-chloro-3-[2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]ethynyl]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 69099395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).