7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid

C28H25F3N6O7S — CID 69316601

IUPAC7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid
SMILESCOc1c(NS(C)(=O)=O)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(OCCn4ccnc4)n3)cccc12
InChIInChI=1S/C28H25F3N6O7S/c1-36-23-17(5-4-6-20(23)44-21-7-8-33-27(34-21)43-12-11-37-10-9-32-15-37)22(24(36)26(38)39)18-13-16(28(29,30)31)14-19(25(18)42-2)35-45(3,40)41/h4-10,13-15,35H,11-12H2,1-3H3,(H,38,39)
InChIKeyQRBYPDOESYCKSU-UHFFFAOYSA-N
MW646.60 g/mol
LogP4.80
Rot. Bonds11

About 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid

7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid (PubChem CID 69316601) has the molecular formula C28H25F3N6O7S and a molecular weight of 646.60 g/mol. Its IUPAC name is 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid
PubChem CID69316601
Molecular FormulaC28H25F3N6O7S
Molecular Weight646.60 g/mol
Exact Mass646.15
IUPAC Name7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid
SMILESCOc1c(NS(C)(=O)=O)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(OCCn4ccnc4)n3)cccc12
InChIInChI=1S/C28H25F3N6O7S/c1-36-23-17(5-4-6-20(23)44-21-7-8-33-27(34-21)43-12-11-37-10-9-32-15-37)22(24(36)26(38)39)18-13-16(28(29,30)31)14-19(25(18)42-2)35-45(3,40)41/h4-10,13-15,35H,11-12H2,1-3H3,(H,38,39)
InChIKeyQRBYPDOESYCKSU-UHFFFAOYSA-N
XLogP4.80
TPSA159.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid (CID 69316601) is 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid is COc1c(NS(C)(=O)=O)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(OCCn4ccnc4)n3)cccc12.
What is the InChIKey of 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid?
The InChIKey is QRBYPDOESYCKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O7S/c1-36-23-17(5-4-6-20(23)44-21-7-8-33-27(34-21)43-12-11-37-10-9-32-15-37)22(24(36)26(38)39)18-13-16(28(29,30)31)14-19(25(18)42-2)35-45(3,40)41/h4-10,13-15,35H,11-12H2,1-3H3,(H,38,39).
What are the key properties of 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid?
7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid has a molecular weight of 646.60 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-imidazol-1-ylethoxy)pyrimidin-4-yl]oxy-3-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 69316601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).