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

C32H45F3N6O5S — CID 143738144

IUPACN-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1cc(-c2nn(CC(O)CN3CCC(N4CC(O)CC4=O)CC3)c3c2CN(S(C)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C32H45F3N6O5S/c1-20(2)12-29(44)36-15-22-13-21(4-5-27(22)32(33,34)35)31-26-19-39(47(3)46)11-8-28(26)41(37-31)18-25(43)16-38-9-6-23(7-10-38)40-17-24(42)14-30(40)45/h4-5,13,20,23-25,42-43H,6-12,14-19H2,1-3H3,(H,36,44)
InChIKeyZLJQJZHVQDSFDO-UHFFFAOYSA-N
MW682.81 g/mol
LogP2.30
Rot. Bonds11

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

N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide (PubChem CID 143738144) has the molecular formula C32H45F3N6O5S and a molecular weight of 682.81 g/mol. Its IUPAC name is N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide
PubChem CID143738144
Molecular FormulaC32H45F3N6O5S
Molecular Weight682.81 g/mol
Exact Mass682.31
IUPAC NameN-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1cc(-c2nn(CC(O)CN3CCC(N4CC(O)CC4=O)CC3)c3c2CN(S(C)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C32H45F3N6O5S/c1-20(2)12-29(44)36-15-22-13-21(4-5-27(22)32(33,34)35)31-26-19-39(47(3)46)11-8-28(26)41(37-31)18-25(43)16-38-9-6-23(7-10-38)40-17-24(42)14-30(40)45/h4-5,13,20,23-25,42-43H,6-12,14-19H2,1-3H3,(H,36,44)
InChIKeyZLJQJZHVQDSFDO-UHFFFAOYSA-N
XLogP2.30
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.81
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide (CID 143738144) is N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide is CC(C)CC(=O)NCc1cc(-c2nn(CC(O)CN3CCC(N4CC(O)CC4=O)CC3)c3c2CN(S(C)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?
The InChIKey is ZLJQJZHVQDSFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N6O5S/c1-20(2)12-29(44)36-15-22-13-21(4-5-27(22)32(33,34)35)31-26-19-39(47(3)46)11-8-28(26)41(37-31)18-25(43)16-38-9-6-23(7-10-38)40-17-24(42)14-30(40)45/h4-5,13,20,23-25,42-43H,6-12,14-19H2,1-3H3,(H,36,44).
What are the key properties of N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide?
N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide has a molecular weight of 682.81 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[2-hydroxy-3-[4-(4-hydroxy-2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 143738144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).