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

C28H30F3N7O5S — CID 11949758

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(N5CCN(C)CC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C28H30F3N7O5S/c1-36-10-12-38(13-11-36)27-32-9-8-23(34-27)43-22-7-5-6-17-14-21(37(2)24(17)22)26(39)33-19-15-18(28(29,30)31)16-20(25(19)42-3)35-44(4,40)41/h5-9,14-16,35H,10-13H2,1-4H3,(H,33,39)
InChIKeyXHGDZFSRURNUDX-UHFFFAOYSA-N
MW633.65 g/mol
LogP4.16
Rot. Bonds8

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

N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 11949758) has the molecular formula C28H30F3N7O5S and a molecular weight of 633.65 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID11949758
Molecular FormulaC28H30F3N7O5S
Molecular Weight633.65 g/mol
Exact Mass633.20
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(N5CCN(C)CC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C28H30F3N7O5S/c1-36-10-12-38(13-11-36)27-32-9-8-23(34-27)43-22-7-5-6-17-14-21(37(2)24(17)22)26(39)33-19-15-18(28(29,30)31)16-20(25(19)42-3)35-44(4,40)41/h5-9,14-16,35H,10-13H2,1-4H3,(H,33,39)
InChIKeyXHGDZFSRURNUDX-UHFFFAOYSA-N
XLogP4.16
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.65
LogP ≤ 54.16
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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 11949758) is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(N5CCN(C)CC5)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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is XHGDZFSRURNUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O5S/c1-36-10-12-38(13-11-36)27-32-9-8-23(34-27)43-22-7-5-6-17-14-21(37(2)24(17)22)26(39)33-19-15-18(28(29,30)31)16-20(25(19)42-3)35-44(4,40)41/h5-9,14-16,35H,10-13H2,1-4H3,(H,33,39).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 633.65 g/mol, XLogP of 4.16, 8 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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 11949758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).