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

C36H43F3N6O7S2 — CID 46884499

IUPAC4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C36H43F3N6O7S2/c1-54(49,50)43-13-10-29-27(21-43)35(24-6-7-28(36(37,38)39)32(18-24)53-23-34(48)42-14-16-51-17-15-42)40-44(29)20-26(46)19-41-11-8-25(9-12-41)45-30-4-2-3-5-31(30)52-22-33(45)47/h2-7,18,25-26,46H,8-17,19-23H2,1H3
InChIKeyRPHMLZQVRGKSSS-UHFFFAOYSA-N
MW792.90 g/mol
LogP3.09
Rot. Bonds10

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

4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 46884499) has the molecular formula C36H43F3N6O7S2 and a molecular weight of 792.90 g/mol. Its IUPAC name is 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID46884499
Molecular FormulaC36H43F3N6O7S2
Molecular Weight792.90 g/mol
Exact Mass792.26
IUPAC Name4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C36H43F3N6O7S2/c1-54(49,50)43-13-10-29-27(21-43)35(24-6-7-28(36(37,38)39)32(18-24)53-23-34(48)42-14-16-51-17-15-42)40-44(29)20-26(46)19-41-11-8-25(9-12-41)45-30-4-2-3-5-31(30)52-22-33(45)47/h2-7,18,25-26,46H,8-17,19-23H2,1H3
InChIKeyRPHMLZQVRGKSSS-UHFFFAOYSA-N
XLogP3.09
TPSA137.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 46884499) is 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1.
What is the InChIKey of 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is RPHMLZQVRGKSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N6O7S2/c1-54(49,50)43-13-10-29-27(21-43)35(24-6-7-28(36(37,38)39)32(18-24)53-23-34(48)42-14-16-51-17-15-42)40-44(29)20-26(46)19-41-11-8-25(9-12-41)45-30-4-2-3-5-31(30)52-22-33(45)47/h2-7,18,25-26,46H,8-17,19-23H2,1H3.
What are the key properties of 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 792.90 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46884499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).