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

C26H27F3N6O5S — CID 23540363

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

7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide (PubChem CID 23540363) has the molecular formula C26H27F3N6O5S and a molecular weight of 592.60 g/mol. Its IUPAC name is 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
• PubChem CID: 23540363
• Molecular Formula: C26H27F3N6O5S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.17
• IUPAC Name: 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
• SMILES: COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN(C)C)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
• InChI: InChI=1S/C26H27F3N6O5S/c1-34(2)14-21-30-10-9-22(32-21)40-20-8-6-7-15-11-19(35(3)23(15)20)25(36)31-17-12-16(26(27,28)29)13-18(24(17)39-4)33-41(5,37)38/h6-13,33H,14H2,1-5H3,(H,31,36)
• InChIKey: VJXGLMCHMQSYOC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?

The IUPAC name of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide (CID 23540363) is 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN(C)C)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O.

What is the InChIKey of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?

The InChIKey is VJXGLMCHMQSYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O5S/c1-34(2)14-21-30-10-9-22(32-21)40-20-8-6-7-15-11-19(35(3)23(15)20)25(36)31-17-12-16(26(27,28)29)13-18(24(17)39-4)33-41(5,37)38/h6-13,33H,14H2,1-5H3,(H,31,36).

What are the key properties of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?

7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 23540363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).