N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide

C29H31F3N6O6S — CID 10484364

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(CCN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C29H31F3N6O6S/c1-37-22(28(39)34-20-16-19(29(30,31)32)17-21(27(20)42-2)36-45(3,40)41)15-18-5-4-6-23(26(18)37)44-25-7-9-33-24(35-25)8-10-38-11-13-43-14-12-38/h4-7,9,15-17,36H,8,10-14H2,1-3H3,(H,34,39)
InChIKeyUENAJHIEEWYVCC-UHFFFAOYSA-N
MW648.66 g/mol
LogP4.29
Rot. Bonds10

About N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide

N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 10484364) has the molecular formula C29H31F3N6O6S and a molecular weight of 648.66 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID10484364
Molecular FormulaC29H31F3N6O6S
Molecular Weight648.66 g/mol
Exact Mass648.20
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(CCN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C29H31F3N6O6S/c1-37-22(28(39)34-20-16-19(29(30,31)32)17-21(27(20)42-2)36-45(3,40)41)15-18-5-4-6-23(26(18)37)44-25-7-9-33-24(35-25)8-10-38-11-13-43-14-12-38/h4-7,9,15-17,36H,8,10-14H2,1-3H3,(H,34,39)
InChIKeyUENAJHIEEWYVCC-UHFFFAOYSA-N
XLogP4.29
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 10484364) is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CCN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is UENAJHIEEWYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O6S/c1-37-22(28(39)34-20-16-19(29(30,31)32)17-21(27(20)42-2)36-45(3,40)41)15-18-5-4-6-23(26(18)37)44-25-7-9-33-24(35-25)8-10-38-11-13-43-14-12-38/h4-7,9,15-17,36H,8,10-14H2,1-3H3,(H,34,39).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 648.66 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 10484364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).