2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C18H12F3N3O2S — CID 10194147

IUPAC2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1
InChIInChI=1S/C18H12F3N3O2S/c1-8-2-3-10-9(6-24(7-14(25)26)18(10)22-8)4-13-23-16-15(21)11(19)5-12(20)17(16)27-13/h2-3,5-6H,4,7H2,1H3,(H,25,26)
InChIKeyJWXQDSJKVIYMHR-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.05
Rot. Bonds4

About 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 10194147) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID10194147
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Name2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1
InChIInChI=1S/C18H12F3N3O2S/c1-8-2-3-10-9(6-24(7-14(25)26)18(10)22-8)4-13-23-16-15(21)11(19)5-12(20)17(16)27-13/h2-3,5-6H,4,7H2,1H3,(H,25,26)
InChIKeyJWXQDSJKVIYMHR-UHFFFAOYSA-N
XLogP4.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 10194147) is 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is Cc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is JWXQDSJKVIYMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c1-8-2-3-10-9(6-24(7-14(25)26)18(10)22-8)4-13-23-16-15(21)11(19)5-12(20)17(16)27-13/h2-3,5-6H,4,7H2,1H3,(H,25,26).
What are the key properties of 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 391.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 10194147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).