N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide

C36H43FN6O5S2 — CID 71012782

IUPACN-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(CF)c(CNC(=O)c4cc5ccccc5s4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C36H43FN6O5S2/c1-50(47,48)41-16-12-31-30(23-41)35(39-43(31)22-29(44)21-40-14-10-28(11-15-40)42-13-4-7-34(42)45)25-8-9-26(19-37)27(17-25)20-38-36(46)33-18-24-5-2-3-6-32(24)49-33/h2-3,5-6,8-9,17-18,28-29,44H,4,7,10-16,19-23H2,1H3,(H,38,46)
InChIKeyPUAHGUOEZZKVJW-UHFFFAOYSA-N
MW722.91 g/mol
LogP3.93
Rot. Bonds11

About N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide

N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71012782) has the molecular formula C36H43FN6O5S2 and a molecular weight of 722.91 g/mol. Its IUPAC name is N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID71012782
Molecular FormulaC36H43FN6O5S2
Molecular Weight722.91 g/mol
Exact Mass722.27
IUPAC NameN-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(CF)c(CNC(=O)c4cc5ccccc5s4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C36H43FN6O5S2/c1-50(47,48)41-16-12-31-30(23-41)35(39-43(31)22-29(44)21-40-14-10-28(11-15-40)42-13-4-7-34(42)45)25-8-9-26(19-37)27(17-25)20-38-36(46)33-18-24-5-2-3-6-32(24)49-33/h2-3,5-6,8-9,17-18,28-29,44H,4,7,10-16,19-23H2,1H3,(H,38,46)
InChIKeyPUAHGUOEZZKVJW-UHFFFAOYSA-N
XLogP3.93
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.91
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 71012782) is N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(CF)c(CNC(=O)c4cc5ccccc5s4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PUAHGUOEZZKVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN6O5S2/c1-50(47,48)41-16-12-31-30(23-41)35(39-43(31)22-29(44)21-40-14-10-28(11-15-40)42-13-4-7-34(42)45)25-8-9-26(19-37)27(17-25)20-38-36(46)33-18-24-5-2-3-6-32(24)49-33/h2-3,5-6,8-9,17-18,28-29,44H,4,7,10-16,19-23H2,1H3,(H,38,46).
What are the key properties of N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 722.91 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(fluoromethyl)-5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71012782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).