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

C33H40F3N7O2S — CID 87801479

IUPAC1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
SMILESCSN1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4nc(N5CCOCC5)ccc34)CC2)C1
InChIInChI=1S/C33H40F3N7O2S/c1-46-42-13-10-29-28(21-42)31(23-2-4-24(5-3-23)33(34,35)36)39-43(29)20-25(44)19-40-11-8-22(9-12-40)27-18-37-32-26(27)6-7-30(38-32)41-14-16-45-17-15-41/h2-7,18,22,25,44H,8-17,19-21H2,1H3,(H,37,38)
InChIKeyOCILAGCZYGPUTE-UHFFFAOYSA-N
MW655.79 g/mol
LogP5.16
Rot. Bonds8

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

1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol (PubChem CID 87801479) has the molecular formula C33H40F3N7O2S and a molecular weight of 655.79 g/mol. Its IUPAC name is 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
PubChem CID87801479
Molecular FormulaC33H40F3N7O2S
Molecular Weight655.79 g/mol
Exact Mass655.29
IUPAC Name1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
SMILESCSN1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4nc(N5CCOCC5)ccc34)CC2)C1
InChIInChI=1S/C33H40F3N7O2S/c1-46-42-13-10-29-28(21-42)31(23-2-4-24(5-3-23)33(34,35)36)39-43(29)20-25(44)19-40-11-8-22(9-12-40)27-18-37-32-26(27)6-7-30(38-32)41-14-16-45-17-15-41/h2-7,18,22,25,44H,8-17,19-21H2,1H3,(H,37,38)
InChIKeyOCILAGCZYGPUTE-UHFFFAOYSA-N
XLogP5.16
TPSA85.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol (CID 87801479) is 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol is CSN1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4nc(N5CCOCC5)ccc34)CC2)C1.
What is the InChIKey of 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is OCILAGCZYGPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O2S/c1-46-42-13-10-29-28(21-42)31(23-2-4-24(5-3-23)33(34,35)36)39-43(29)20-25(44)19-40-11-8-22(9-12-40)27-18-37-32-26(27)6-7-30(38-32)41-14-16-45-17-15-41/h2-7,18,22,25,44H,8-17,19-21H2,1H3,(H,37,38).
What are the key properties of 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 655.79 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 87801479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).