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

C36H44F3N7O3 — CID 22311999

IUPAC1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3cn(CCN4CCOCC4)c4ncccc34)CC2)C1
InChIInChI=1S/C36H44F3N7O3/c1-25(47)44-14-10-33-32(24-44)34(27-4-6-28(7-5-27)36(37,38)39)41-46(33)22-29(48)21-43-12-8-26(9-13-43)31-23-45(35-30(31)3-2-11-40-35)16-15-42-17-19-49-20-18-42/h2-7,11,23,26,29,48H,8-10,12-22,24H2,1H3
InChIKeyZNVJRYXIZJVBAF-UHFFFAOYSA-N
MW679.79 g/mol
LogP4.40
Rot. Bonds9

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

1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 22311999) has the molecular formula C36H44F3N7O3 and a molecular weight of 679.79 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID22311999
Molecular FormulaC36H44F3N7O3
Molecular Weight679.79 g/mol
Exact Mass679.35
IUPAC Name1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3cn(CCN4CCOCC4)c4ncccc34)CC2)C1
InChIInChI=1S/C36H44F3N7O3/c1-25(47)44-14-10-33-32(24-44)34(27-4-6-28(7-5-27)36(37,38)39)41-46(33)22-29(48)21-43-12-8-26(9-13-43)31-23-45(35-30(31)3-2-11-40-35)16-15-42-17-19-49-20-18-42/h2-7,11,23,26,29,48H,8-10,12-22,24H2,1H3
InChIKeyZNVJRYXIZJVBAF-UHFFFAOYSA-N
XLogP4.40
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.79
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 22311999) is 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3cn(CCN4CCOCC4)c4ncccc34)CC2)C1.
What is the InChIKey of 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ZNVJRYXIZJVBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O3/c1-25(47)44-14-10-33-32(24-44)34(27-4-6-28(7-5-27)36(37,38)39)41-46(33)22-29(48)21-43-12-8-26(9-13-43)31-23-45(35-30(31)3-2-11-40-35)16-15-42-17-19-49-20-18-42/h2-7,11,23,26,29,48H,8-10,12-22,24H2,1H3.
What are the key properties of 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 679.79 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-hydroxy-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 22311999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).