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

C28H29F3N6O6S — CID 23540406

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C28H29F3N6O6S/c1-36-21(27(38)33-19-14-18(28(29,30)31)15-20(26(19)41-2)35-44(3,39)40)13-17-5-4-6-22(25(17)36)43-24-7-8-32-23(34-24)16-37-9-11-42-12-10-37/h4-8,13-15,35H,9-12,16H2,1-3H3,(H,33,38)
InChIKeyBELPMMOYHOTMHU-UHFFFAOYSA-N
MW634.64 g/mol
LogP4.24
Rot. Bonds9

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

N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 23540406) has the molecular formula C28H29F3N6O6S and a molecular weight of 634.64 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID23540406
Molecular FormulaC28H29F3N6O6S
Molecular Weight634.64 g/mol
Exact Mass634.18
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C28H29F3N6O6S/c1-36-21(27(38)33-19-14-18(28(29,30)31)15-20(26(19)41-2)35-44(3,39)40)13-17-5-4-6-22(25(17)36)43-24-7-8-32-23(34-24)16-37-9-11-42-12-10-37/h4-8,13-15,35H,9-12,16H2,1-3H3,(H,33,38)
InChIKeyBELPMMOYHOTMHU-UHFFFAOYSA-N
XLogP4.24
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.64
LogP ≤ 54.24
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-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 23540406) is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN5CCOCC5)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-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is BELPMMOYHOTMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O6S/c1-36-21(27(38)33-19-14-18(28(29,30)31)15-20(26(19)41-2)35-44(3,39)40)13-17-5-4-6-22(25(17)36)43-24-7-8-32-23(34-24)16-37-9-11-42-12-10-37/h4-8,13-15,35H,9-12,16H2,1-3H3,(H,33,38).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 634.64 g/mol, XLogP of 4.24, 9 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-(morpholin-4-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 23540406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).