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

C35H44F3N7O4S — CID 70148700

IUPAC1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[4-(2-morpholin-4-ylethyl)-1H-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(c3c[nH]c4nccc(CCN5CCOCC5)c34)CC2)C1
InChIInChI=1S/C35H44F3N7O4S/c1-50(47,48)44-15-10-31-30(23-44)33(26-2-4-27(5-3-26)35(36,37)38)41-45(31)22-28(46)21-43-13-7-24(8-14-43)29-20-40-34-32(29)25(6-11-39-34)9-12-42-16-18-49-19-17-42/h2-6,11,20,24,28,46H,7-10,12-19,21-23H2,1H3,(H,39,40)
InChIKeyPWRCHOQOTAPIKW-UHFFFAOYSA-N
MW715.84 g/mol
LogP3.88
Rot. Bonds10

About 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol (PubChem CID 70148700) 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-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol
PubChem CID70148700
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-[4-(2-morpholin-4-ylethyl)-1H-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(c3c[nH]c4nccc(CCN5CCOCC5)c34)CC2)C1
InChIInChI=1S/C35H44F3N7O4S/c1-50(47,48)44-15-10-31-30(23-44)33(26-2-4-27(5-3-26)35(36,37)38)41-45(31)22-28(46)21-43-13-7-24(8-14-43)29-20-40-34-32(29)25(6-11-39-34)9-12-42-16-18-49-19-17-42/h2-6,11,20,24,28,46H,7-10,12-19,21-23H2,1H3,(H,39,40)
InChIKeyPWRCHOQOTAPIKW-UHFFFAOYSA-N
XLogP3.88
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.84
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol (CID 70148700) is 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-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(c3c[nH]c4nccc(CCN5CCOCC5)c34)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-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is PWRCHOQOTAPIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N7O4S/c1-50(47,48)44-15-10-31-30(23-44)33(26-2-4-27(5-3-26)35(36,37)38)41-45(31)22-28(46)21-43-13-7-24(8-14-43)29-20-40-34-32(29)25(6-11-39-34)9-12-42-16-18-49-19-17-42/h2-6,11,20,24,28,46H,7-10,12-19,21-23H2,1H3,(H,39,40).
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-[4-(2-morpholin-4-ylethyl)-1H-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-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 715.84 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 70148700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).