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

C29H31F3N6O7S — CID 11950092

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(OCCN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C29H31F3N6O7S/c1-37-22(27(39)34-20-16-19(29(30,31)32)17-21(26(20)42-2)36-46(3,40)41)15-18-5-4-6-23(25(18)37)45-24-7-8-33-28(35-24)44-14-11-38-9-12-43-13-10-38/h4-8,15-17,36H,9-14H2,1-3H3,(H,34,39)
InChIKeyIHBSDEIAMQTVRG-UHFFFAOYSA-N
MW664.66 g/mol
LogP4.12
Rot. Bonds11

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

N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 11950092) has the molecular formula C29H31F3N6O7S and a molecular weight of 664.66 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID11950092
Molecular FormulaC29H31F3N6O7S
Molecular Weight664.66 g/mol
Exact Mass664.19
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(OCCN5CCOCC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C29H31F3N6O7S/c1-37-22(27(39)34-20-16-19(29(30,31)32)17-21(26(20)42-2)36-46(3,40)41)15-18-5-4-6-23(25(18)37)45-24-7-8-33-28(35-24)44-14-11-38-9-12-43-13-10-38/h4-8,15-17,36H,9-14H2,1-3H3,(H,34,39)
InChIKeyIHBSDEIAMQTVRG-UHFFFAOYSA-N
XLogP4.12
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-ylethoxy)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-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 11950092) is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)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-ylethoxy)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-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(OCCN5CCOCC5)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-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is IHBSDEIAMQTVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O7S/c1-37-22(27(39)34-20-16-19(29(30,31)32)17-21(26(20)42-2)36-46(3,40)41)15-18-5-4-6-23(25(18)37)45-24-7-8-33-28(35-24)44-14-11-38-9-12-43-13-10-38/h4-8,15-17,36H,9-14H2,1-3H3,(H,34,39).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 664.66 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-ylethoxy)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 11950092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).