2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile

C30H33F3N8O4S — CID 22293872

IUPAC2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(CC#N)c4cccnc43)CC2)C1
InChIInChI=1S/C30H33F3N8O4S/c1-46(44,45)38-15-10-25-24(19-38)27(20-4-6-21(7-5-20)30(31,32)33)36-40(25)18-23(42)17-37-13-8-22(9-14-37)41-28-26(3-2-12-35-28)39(16-11-34)29(41)43/h2-7,12,22-23,42H,8-10,13-19H2,1H3
InChIKeySOCPYETYTCVKHQ-UHFFFAOYSA-N
MW658.71 g/mol
LogP2.62
Rot. Bonds8

About 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile

2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile (PubChem CID 22293872) has the molecular formula C30H33F3N8O4S and a molecular weight of 658.71 g/mol. Its IUPAC name is 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile
PubChem CID22293872
Molecular FormulaC30H33F3N8O4S
Molecular Weight658.71 g/mol
Exact Mass658.23
IUPAC Name2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(CC#N)c4cccnc43)CC2)C1
InChIInChI=1S/C30H33F3N8O4S/c1-46(44,45)38-15-10-25-24(19-38)27(20-4-6-21(7-5-20)30(31,32)33)36-40(25)18-23(42)17-37-13-8-22(9-14-37)41-28-26(3-2-12-35-28)39(16-11-34)29(41)43/h2-7,12,22-23,42H,8-10,13-19H2,1H3
InChIKeySOCPYETYTCVKHQ-UHFFFAOYSA-N
XLogP2.62
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile (CID 22293872) is 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(CC#N)c4cccnc43)CC2)C1.
What is the InChIKey of 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
The InChIKey is SOCPYETYTCVKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O4S/c1-46(44,45)38-15-10-25-24(19-38)27(20-4-6-21(7-5-20)30(31,32)33)36-40(25)18-23(42)17-37-13-8-22(9-14-37)41-28-26(3-2-12-35-28)39(16-11-34)29(41)43/h2-7,12,22-23,42H,8-10,13-19H2,1H3.
What are the key properties of 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile has a molecular weight of 658.71 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile is sourced from PubChem (CID 22293872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).