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-indole-5-carbonitrile

C31H33F3N6O3S — CID 10121955

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-indole-5-carbonitrile
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(C#N)cc34)CC2)C1
InChIInChI=1S/C31H33F3N6O3S/c1-44(42,43)39-13-10-29-27(19-39)30(22-3-5-23(6-4-22)31(32,33)34)37-40(29)18-24(41)17-38-11-8-21(9-12-38)26-16-36-28-7-2-20(15-35)14-25(26)28/h2-7,14,16,21,24,36,41H,8-13,17-19H2,1H3
InChIKeyNIINAQIZMZPQPH-UHFFFAOYSA-N
MW626.71 g/mol
LogP4.48
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-indole-5-carbonitrile

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-indole-5-carbonitrile (PubChem CID 10121955) has the molecular formula C31H33F3N6O3S and a molecular weight of 626.71 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-indole-5-carbonitrile.

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-indole-5-carbonitrile
PubChem CID10121955
Molecular FormulaC31H33F3N6O3S
Molecular Weight626.71 g/mol
Exact Mass626.23
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-indole-5-carbonitrile
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(C#N)cc34)CC2)C1
InChIInChI=1S/C31H33F3N6O3S/c1-44(42,43)39-13-10-29-27(19-39)30(22-3-5-23(6-4-22)31(32,33)34)37-40(29)18-24(41)17-38-11-8-21(9-12-38)26-16-36-28-7-2-20(15-35)14-25(26)28/h2-7,14,16,21,24,36,41H,8-13,17-19H2,1H3
InChIKeyNIINAQIZMZPQPH-UHFFFAOYSA-N
XLogP4.48
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-indole-5-carbonitrile 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-indole-5-carbonitrile?
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-indole-5-carbonitrile (CID 10121955) 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-indole-5-carbonitrile.
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-indole-5-carbonitrile?
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-indole-5-carbonitrile is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(C#N)cc34)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-indole-5-carbonitrile?
The InChIKey is NIINAQIZMZPQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3S/c1-44(42,43)39-13-10-29-27(19-39)30(22-3-5-23(6-4-22)31(32,33)34)37-40(29)18-24(41)17-38-11-8-21(9-12-38)26-16-36-28-7-2-20(15-35)14-25(26)28/h2-7,14,16,21,24,36,41H,8-13,17-19H2,1H3.
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-indole-5-carbonitrile?
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-indole-5-carbonitrile has a molecular weight of 626.71 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-indole-5-carbonitrile is sourced from PubChem (CID 10121955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).