3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H33F3N6O4S — CID 10189260

IUPAC3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C29H33F3N6O4S/c1-43(41,42)36-15-12-25-23(18-36)27(19-6-8-20(9-7-19)29(30,31)32)34-37(25)17-22(39)16-35-13-10-21(11-14-35)38-26-5-3-2-4-24(26)33-28(38)40/h2-9,21-22,39H,10-18H2,1H3,(H,33,40)
InChIKeyBKOASLQLTJLPLS-UHFFFAOYSA-N
MW618.68 g/mol
LogP3.23
Rot. Bonds7

About 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10189260) has the molecular formula C29H33F3N6O4S and a molecular weight of 618.68 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10189260
Molecular FormulaC29H33F3N6O4S
Molecular Weight618.68 g/mol
Exact Mass618.22
IUPAC Name3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C29H33F3N6O4S/c1-43(41,42)36-15-12-25-23(18-36)27(19-6-8-20(9-7-19)29(30,31)32)34-37(25)17-22(39)16-35-13-10-21(11-14-35)38-26-5-3-2-4-24(26)33-28(38)40/h2-9,21-22,39H,10-18H2,1H3,(H,33,40)
InChIKeyBKOASLQLTJLPLS-UHFFFAOYSA-N
XLogP3.23
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10189260) is 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.
What is the InChIKey of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BKOASLQLTJLPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O4S/c1-43(41,42)36-15-12-25-23(18-36)27(19-6-8-20(9-7-19)29(30,31)32)34-37(25)17-22(39)16-35-13-10-21(11-14-35)38-26-5-3-2-4-24(26)33-28(38)40/h2-9,21-22,39H,10-18H2,1H3,(H,33,40).
What are the key properties of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 618.68 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10189260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).