2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide

C40H45F3N6O5S2 — CID 25103955

IUPAC2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)Nc4cccc(-c5ccccc5)c4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C40H45F3N6O5S2/c1-56(53,54)47-20-16-35-33(25-47)39(45-49(35)24-32(50)23-46-18-14-31(15-19-46)48-17-6-11-38(48)52)29-12-13-34(40(41,42)43)36(22-29)55-26-37(51)44-30-10-5-9-28(21-30)27-7-3-2-4-8-27/h2-5,7-10,12-13,21-22,31-32,50H,6,11,14-20,23-26H2,1H3,(H,44,51)
InChIKeyKYGXGXWDDZBSMH-UHFFFAOYSA-N
MW810.97 g/mol
LogP5.73
Rot. Bonds12

About 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide

2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide (PubChem CID 25103955) has the molecular formula C40H45F3N6O5S2 and a molecular weight of 810.97 g/mol. Its IUPAC name is 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide
PubChem CID25103955
Molecular FormulaC40H45F3N6O5S2
Molecular Weight810.97 g/mol
Exact Mass810.28
IUPAC Name2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)Nc4cccc(-c5ccccc5)c4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C40H45F3N6O5S2/c1-56(53,54)47-20-16-35-33(25-47)39(45-49(35)24-32(50)23-46-18-14-31(15-19-46)48-17-6-11-38(48)52)29-12-13-34(40(41,42)43)36(22-29)55-26-37(51)44-30-10-5-9-28(21-30)27-7-3-2-4-8-27/h2-5,7-10,12-13,21-22,31-32,50H,6,11,14-20,23-26H2,1H3,(H,44,51)
InChIKeyKYGXGXWDDZBSMH-UHFFFAOYSA-N
XLogP5.73
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide?
The IUPAC name of 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide (CID 25103955) is 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide.
What is the SMILES notation for 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide?
The canonical SMILES for 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)Nc4cccc(-c5ccccc5)c4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide?
The InChIKey is KYGXGXWDDZBSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O5S2/c1-56(53,54)47-20-16-35-33(25-47)39(45-49(35)24-32(50)23-46-18-14-31(15-19-46)48-17-6-11-38(48)52)29-12-13-34(40(41,42)43)36(22-29)55-26-37(51)44-30-10-5-9-28(21-30)27-7-3-2-4-8-27/h2-5,7-10,12-13,21-22,31-32,50H,6,11,14-20,23-26H2,1H3,(H,44,51).
What are the key properties of 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide?
2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide has a molecular weight of 810.97 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-2-(trifluoromethyl)phenyl]sulfanyl-N-(3-phenylphenyl)acetamide is sourced from PubChem (CID 25103955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).