2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone

C35H44F3N5O6S2 — CID 46830241

IUPAC2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C35H44F3N5O6S2/c1-48-31-6-4-3-5-27(31)24-9-12-40(13-10-24)20-26(44)21-43-30-11-14-42(51(2,46)47)22-28(30)34(39-43)25-7-8-29(35(36,37)38)32(19-25)50-23-33(45)41-15-17-49-18-16-41/h3-8,19,24,26,44H,9-18,20-23H2,1-2H3
InChIKeyBVQMJJWVIWSXBH-UHFFFAOYSA-N
MW751.89 g/mol
LogP4.09
Rot. Bonds11

About 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone

2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 46830241) has the molecular formula C35H44F3N5O6S2 and a molecular weight of 751.89 g/mol. Its IUPAC name is 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID46830241
Molecular FormulaC35H44F3N5O6S2
Molecular Weight751.89 g/mol
Exact Mass751.27
IUPAC Name2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C35H44F3N5O6S2/c1-48-31-6-4-3-5-27(31)24-9-12-40(13-10-24)20-26(44)21-43-30-11-14-42(51(2,46)47)22-28(30)34(39-43)25-7-8-29(35(36,37)38)32(19-25)50-23-33(45)41-15-17-49-18-16-41/h3-8,19,24,26,44H,9-18,20-23H2,1-2H3
InChIKeyBVQMJJWVIWSXBH-UHFFFAOYSA-N
XLogP4.09
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.89
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone (CID 46830241) is 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone is COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is BVQMJJWVIWSXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5O6S2/c1-48-31-6-4-3-5-27(31)24-9-12-40(13-10-24)20-26(44)21-43-30-11-14-42(51(2,46)47)22-28(30)34(39-43)25-7-8-29(35(36,37)38)32(19-25)50-23-33(45)41-15-17-49-18-16-41/h3-8,19,24,26,44H,9-18,20-23H2,1-2H3.
What are the key properties of 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 751.89 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 46830241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).