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-(trifluoromethyl)piperidin-1-yl]propan-2-ol

C29H39F6N5O4S2 — CID 87681832

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-(trifluoromethyl)piperidin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C29H39F6N5O4S2/c1-46(42,43)39-9-6-25-23(19-39)27(36-40(25)18-22(41)17-38-7-4-21(5-8-38)28(30,31)32)20-2-3-24(29(33,34)35)26(16-20)45-15-12-37-10-13-44-14-11-37/h2-3,16,21-22,41H,4-15,17-19H2,1H3
InChIKeyAUNRXINCNSQBDZ-UHFFFAOYSA-N
MW699.78 g/mol
LogP3.95
Rot. Bonds10

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-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-1-yl]propan-2-ol (PubChem CID 87681832) has the molecular formula C29H39F6N5O4S2 and a molecular weight of 699.78 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-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-1-yl]propan-2-ol
PubChem CID87681832
Molecular FormulaC29H39F6N5O4S2
Molecular Weight699.78 g/mol
Exact Mass699.23
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-(trifluoromethyl)piperidin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C29H39F6N5O4S2/c1-46(42,43)39-9-6-25-23(19-39)27(36-40(25)18-22(41)17-38-7-4-21(5-8-38)28(30,31)32)20-2-3-24(29(33,34)35)26(16-20)45-15-12-37-10-13-44-14-11-37/h2-3,16,21-22,41H,4-15,17-19H2,1H3
InChIKeyAUNRXINCNSQBDZ-UHFFFAOYSA-N
XLogP3.95
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(trifluoromethyl)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-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-1-yl]propan-2-ol (CID 87681832) 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-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-1-yl]propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(C(F)(F)F)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-(trifluoromethyl)piperidin-1-yl]propan-2-ol?
The InChIKey is AUNRXINCNSQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F6N5O4S2/c1-46(42,43)39-9-6-25-23(19-39)27(36-40(25)18-22(41)17-38-7-4-21(5-8-38)28(30,31)32)20-2-3-24(29(33,34)35)26(16-20)45-15-12-37-10-13-44-14-11-37/h2-3,16,21-22,41H,4-15,17-19H2,1H3.
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-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-1-yl]propan-2-ol has a molecular weight of 699.78 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(trifluoromethyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 87681832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).