N-[[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]methyl]-4-methylthiadiazole-5-carboxamide

C31H39F3N8O5S2 — CID 25003419

IUPACN-[[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]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCc1cc(-c2nn(CC(O)CN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C31H39F3N8O5S2/c1-19-29(48-38-36-19)30(45)35-15-21-14-20(5-6-25(21)31(32,33)34)28-24-18-40(49(2,46)47)13-9-26(24)42(37-28)17-23(43)16-39-11-7-22(8-12-39)41-10-3-4-27(41)44/h5-6,14,22-23,43H,3-4,7-13,15-18H2,1-2H3,(H,35,45)
InChIKeyAXKGVBGTLIFAHE-UHFFFAOYSA-N
MW724.83 g/mol
LogP2.42
Rot. Bonds10

About N-[[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]methyl]-4-methylthiadiazole-5-carboxamide

N-[[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]methyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 25003419) has the molecular formula C31H39F3N8O5S2 and a molecular weight of 724.83 g/mol. Its IUPAC name is N-[[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]methyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[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]methyl]-4-methylthiadiazole-5-carboxamide
PubChem CID25003419
Molecular FormulaC31H39F3N8O5S2
Molecular Weight724.83 g/mol
Exact Mass724.24
IUPAC NameN-[[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]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCc1cc(-c2nn(CC(O)CN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C31H39F3N8O5S2/c1-19-29(48-38-36-19)30(45)35-15-21-14-20(5-6-25(21)31(32,33)34)28-24-18-40(49(2,46)47)13-9-26(24)42(37-28)17-23(43)16-39-11-7-22(8-12-39)41-10-3-4-27(41)44/h5-6,14,22-23,43H,3-4,7-13,15-18H2,1-2H3,(H,35,45)
InChIKeyAXKGVBGTLIFAHE-UHFFFAOYSA-N
XLogP2.42
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[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]methyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[[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]methyl]-4-methylthiadiazole-5-carboxamide (CID 25003419) is N-[[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]methyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[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]methyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[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]methyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCc1cc(-c2nn(CC(O)CN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of N-[[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]methyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is AXKGVBGTLIFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O5S2/c1-19-29(48-38-36-19)30(45)35-15-21-14-20(5-6-25(21)31(32,33)34)28-24-18-40(49(2,46)47)13-9-26(24)42(37-28)17-23(43)16-39-11-7-22(8-12-39)41-10-3-4-27(41)44/h5-6,14,22-23,43H,3-4,7-13,15-18H2,1-2H3,(H,35,45).
What are the key properties of N-[[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]methyl]-4-methylthiadiazole-5-carboxamide?
N-[[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]methyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 724.83 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]methyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 25003419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).