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

C29H33F3N6O3S — CID 10210876

IUPAC1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(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]c4ncccc34)CC2)C1
InChIInChI=1S/C29H33F3N6O3S/c1-42(40,41)37-14-10-26-25(18-37)27(20-4-6-21(7-5-20)29(30,31)32)35-38(26)17-22(39)16-36-12-8-19(9-13-36)24-15-34-28-23(24)3-2-11-33-28/h2-7,11,15,19,22,39H,8-10,12-14,16-18H2,1H3,(H,33,34)
InChIKeyCWZXXCKXNWRADB-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[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol (PubChem CID 10210876) 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[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-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
PubChem CID10210876
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[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]c4ncccc34)CC2)C1
InChIInChI=1S/C29H33F3N6O3S/c1-42(40,41)37-14-10-26-25(18-37)27(20-4-6-21(7-5-20)29(30,31)32)35-38(26)17-22(39)16-36-12-8-19(9-13-36)24-15-34-28-23(24)3-2-11-33-28/h2-7,11,15,19,22,39H,8-10,12-14,16-18H2,1H3,(H,33,34)
InChIKeyCWZXXCKXNWRADB-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[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-(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-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol (CID 10210876) is 1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(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-(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-(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]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-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is CWZXXCKXNWRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-42(40,41)37-14-10-26-25(18-37)27(20-4-6-21(7-5-20)29(30,31)32)35-38(26)17-22(39)16-36-12-8-19(9-13-36)24-15-34-28-23(24)3-2-11-33-28/h2-7,11,15,19,22,39H,8-10,12-14,16-18H2,1H3,(H,33,34).
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[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-(1H-pyrrolo[2,3-b]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[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 10210876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).