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

C32H47F3N6O5S2 — CID 69079248

IUPAC1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(N3CCOCC3)CC2)C1
InChIInChI=1S/C32H47F3N6O5S2/c1-48(43,44)40-9-6-29-27(23-40)31(24-2-3-28(32(33,34)35)30(20-24)47-19-14-37-10-15-45-16-11-37)36-41(29)22-26(42)21-38-7-4-25(5-8-38)39-12-17-46-18-13-39/h2-3,20,25-26,42H,4-19,21-23H2,1H3
InChIKeyBEPRCRZUOFEPDH-UHFFFAOYSA-N
MW716.89 g/mol
LogP2.47
Rot. Bonds11

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

1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol (PubChem CID 69079248) has the molecular formula C32H47F3N6O5S2 and a molecular weight of 716.89 g/mol. Its IUPAC name is 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol
PubChem CID69079248
Molecular FormulaC32H47F3N6O5S2
Molecular Weight716.89 g/mol
Exact Mass716.30
IUPAC Name1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(N3CCOCC3)CC2)C1
InChIInChI=1S/C32H47F3N6O5S2/c1-48(43,44)40-9-6-29-27(23-40)31(24-2-3-28(32(33,34)35)30(20-24)47-19-14-37-10-15-45-16-11-37)36-41(29)22-26(42)21-38-7-4-25(5-8-38)39-12-17-46-18-13-39/h2-3,20,25-26,42H,4-19,21-23H2,1H3
InChIKeyBEPRCRZUOFEPDH-UHFFFAOYSA-N
XLogP2.47
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol (CID 69079248) is 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(N3CCOCC3)CC2)C1.
What is the InChIKey of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
The InChIKey is BEPRCRZUOFEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F3N6O5S2/c1-48(43,44)40-9-6-29-27(23-40)31(24-2-3-28(32(33,34)35)30(20-24)47-19-14-37-10-15-45-16-11-37)36-41(29)22-26(42)21-38-7-4-25(5-8-38)39-12-17-46-18-13-39/h2-3,20,25-26,42H,4-19,21-23H2,1H3.
What are the key properties of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol?
1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 716.89 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69079248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).