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

C33H44F3N7O5S — CID 25006627

IUPACN-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)CN4CCCC4=O)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C33H44F3N7O5S/c1-49(47,48)41-18-11-28-26(21-41)32(38-43(28)15-4-12-39-16-9-25(10-17-39)42-14-3-6-31(42)46)23-7-8-27(33(34,35)36)24(19-23)20-37-29(44)22-40-13-2-5-30(40)45/h7-8,19,25H,2-6,9-18,20-22H2,1H3,(H,37,44)
InChIKeyFRWVWVOMUQBPOW-UHFFFAOYSA-N
MW707.82 g/mol
LogP2.60
Rot. Bonds11

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

N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide (PubChem CID 25006627) has the molecular formula C33H44F3N7O5S and a molecular weight of 707.82 g/mol. Its IUPAC name is N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
PubChem CID25006627
Molecular FormulaC33H44F3N7O5S
Molecular Weight707.82 g/mol
Exact Mass707.31
IUPAC NameN-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)CN4CCCC4=O)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C33H44F3N7O5S/c1-49(47,48)41-18-11-28-26(21-41)32(38-43(28)15-4-12-39-16-9-25(10-17-39)42-14-3-6-31(42)46)23-7-8-27(33(34,35)36)24(19-23)20-37-29(44)22-40-13-2-5-30(40)45/h7-8,19,25H,2-6,9-18,20-22H2,1H3,(H,37,44)
InChIKeyFRWVWVOMUQBPOW-UHFFFAOYSA-N
XLogP2.60
TPSA128.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide (CID 25006627) is N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)CN4CCCC4=O)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
The InChIKey is FRWVWVOMUQBPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O5S/c1-49(47,48)41-18-11-28-26(21-41)32(38-43(28)15-4-12-39-16-9-25(10-17-39)42-14-3-6-31(42)46)23-7-8-27(33(34,35)36)24(19-23)20-37-29(44)22-40-13-2-5-30(40)45/h7-8,19,25H,2-6,9-18,20-22H2,1H3,(H,37,44).
What are the key properties of N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide?
N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide has a molecular weight of 707.82 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 25006627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).