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

C29H33F3N6O3S — CID 10304215

IUPAC1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]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]c4ccncc34)CC2)C1
InChIInChI=1S/C29H33F3N6O3S/c1-42(40,41)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)35-38(27)17-22(39)16-36-11-7-19(8-12-36)23-15-34-26-6-10-33-14-24(23)26/h2-6,10,14-15,19,22,34,39H,7-9,11-13,16-18H2,1H3
InChIKeyDPSNPRPBLILKPY-UHFFFAOYSA-N
MW602.68 g/mol
LogP4.00
Rot. Bonds7

About 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol (PubChem CID 10304215) has the molecular formula C29H33F3N6O3S and a molecular weight of 602.68 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-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol
PubChem CID10304215
Molecular FormulaC29H33F3N6O3S
Molecular Weight602.68 g/mol
Exact Mass602.23
IUPAC Name1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]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]c4ccncc34)CC2)C1
InChIInChI=1S/C29H33F3N6O3S/c1-42(40,41)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)35-38(27)17-22(39)16-36-11-7-19(8-12-36)23-15-34-26-6-10-33-14-24(23)26/h2-6,10,14-15,19,22,34,39H,7-9,11-13,16-18H2,1H3
InChIKeyDPSNPRPBLILKPY-UHFFFAOYSA-N
XLogP4.00
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol (CID 10304215) is 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]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]c4ccncc34)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-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is DPSNPRPBLILKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-42(40,41)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)35-38(27)17-22(39)16-36-11-7-19(8-12-36)23-15-34-26-6-10-33-14-24(23)26/h2-6,10,14-15,19,22,34,39H,7-9,11-13,16-18H2,1H3.
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-(1H-pyrrolo[3,2-c]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-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 602.68 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 10304215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).