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

C34H51F3N6O4S2 — CID 69078801

IUPAC1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC(CO)C4)c3)nn2CC(O)CN2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C34H51F3N6O4S2/c1-49(46,47)42-16-10-31-29(23-42)33(38-43(31)22-28(45)21-40-14-8-27(9-15-40)41-12-2-3-13-41)26-6-7-30(34(35,36)37)32(19-26)48-18-17-39-11-4-5-25(20-39)24-44/h6-7,19,25,27-28,44-45H,2-5,8-18,20-24H2,1H3
InChIKeyBFMIHDLXKWQRJI-UHFFFAOYSA-N
MW728.95 g/mol
LogP3.60
Rot. Bonds12

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

1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol (PubChem CID 69078801) has the molecular formula C34H51F3N6O4S2 and a molecular weight of 728.95 g/mol. Its IUPAC name is 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
PubChem CID69078801
Molecular FormulaC34H51F3N6O4S2
Molecular Weight728.95 g/mol
Exact Mass728.34
IUPAC Name1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC(CO)C4)c3)nn2CC(O)CN2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C34H51F3N6O4S2/c1-49(46,47)42-16-10-31-29(23-42)33(38-43(31)22-28(45)21-40-14-8-27(9-15-40)41-12-2-3-13-41)26-6-7-30(34(35,36)37)32(19-26)48-18-17-39-11-4-5-25(20-39)24-44/h6-7,19,25,27-28,44-45H,2-5,8-18,20-24H2,1H3
InChIKeyBFMIHDLXKWQRJI-UHFFFAOYSA-N
XLogP3.60
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.95
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol (CID 69078801) is 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC(CO)C4)c3)nn2CC(O)CN2CCC(N3CCCC3)CC2)C1.
What is the InChIKey of 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is BFMIHDLXKWQRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F3N6O4S2/c1-49(46,47)42-16-10-31-29(23-42)33(38-43(31)22-28(45)21-40-14-8-27(9-15-40)41-12-2-3-13-41)26-6-7-30(34(35,36)37)32(19-26)48-18-17-39-11-4-5-25(20-39)24-44/h6-7,19,25,27-28,44-45H,2-5,8-18,20-24H2,1H3.
What are the key properties of 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol?
1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 728.95 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69078801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).