1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol

C35H44F3N7O4S — CID 10305670

IUPAC1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3cn(CCN4CCOCC4)c4ncccc34)CC2)C1
InChIInChI=1S/C35H44F3N7O4S/c1-50(47,48)44-14-10-32-31(24-44)33(26-4-6-27(7-5-26)35(36,37)38)40-45(32)22-28(46)21-42-12-8-25(9-13-42)30-23-43(34-29(30)3-2-11-39-34)16-15-41-17-19-49-20-18-41/h2-7,11,23,25,28,46H,8-10,12-22,24H2,1H3
InChIKeyZPOHEKTVSOPKFV-UHFFFAOYSA-N
MW715.84 g/mol
LogP3.81
Rot. Bonds10

About 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol

1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol (PubChem CID 10305670) has the molecular formula C35H44F3N7O4S and a molecular weight of 715.84 g/mol. Its IUPAC name is 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol
PubChem CID10305670
Molecular FormulaC35H44F3N7O4S
Molecular Weight715.84 g/mol
Exact Mass715.31
IUPAC Name1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3cn(CCN4CCOCC4)c4ncccc34)CC2)C1
InChIInChI=1S/C35H44F3N7O4S/c1-50(47,48)44-14-10-32-31(24-44)33(26-4-6-27(7-5-26)35(36,37)38)40-45(32)22-28(46)21-42-12-8-25(9-13-42)30-23-43(34-29(30)3-2-11-39-34)16-15-41-17-19-49-20-18-41/h2-7,11,23,25,28,46H,8-10,12-22,24H2,1H3
InChIKeyZPOHEKTVSOPKFV-UHFFFAOYSA-N
XLogP3.81
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol (CID 10305670) is 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3cn(CCN4CCOCC4)c4ncccc34)CC2)C1.
What is the InChIKey of 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is ZPOHEKTVSOPKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N7O4S/c1-50(47,48)44-14-10-32-31(24-44)33(26-4-6-27(7-5-26)35(36,37)38)40-45(32)22-28(46)21-42-12-8-25(9-13-42)30-23-43(34-29(30)3-2-11-39-34)16-15-41-17-19-49-20-18-41/h2-7,11,23,25,28,46H,8-10,12-22,24H2,1H3.
What are the key properties of 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol?
1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 715.84 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 10305670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).