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

C19H14F3N3O2S — CID 10126802

IUPAC2-[6-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCCc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1
InChIInChI=1S/C19H14F3N3O2S/c1-2-10-3-4-11-9(7-25(8-15(26)27)19(11)23-10)5-14-24-17-16(22)12(20)6-13(21)18(17)28-14/h3-4,6-7H,2,5,8H2,1H3,(H,26,27)
InChIKeyURZYTJCGTHKZPQ-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.30
Rot. Bonds5

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

2-[6-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 10126802) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[6-ethyl-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-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID10126802
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name2-[6-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCCc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1
InChIInChI=1S/C19H14F3N3O2S/c1-2-10-3-4-11-9(7-25(8-15(26)27)19(11)23-10)5-14-24-17-16(22)12(20)6-13(21)18(17)28-14/h3-4,6-7H,2,5,8H2,1H3,(H,26,27)
InChIKeyURZYTJCGTHKZPQ-UHFFFAOYSA-N
XLogP4.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.30
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-ethyl-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-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 10126802) is 2-[6-ethyl-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-ethyl-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-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is CCc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is URZYTJCGTHKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c1-2-10-3-4-11-9(7-25(8-15(26)27)19(11)23-10)5-14-24-17-16(22)12(20)6-13(21)18(17)28-14/h3-4,6-7H,2,5,8H2,1H3,(H,26,27).
What are the key properties of 2-[6-ethyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[6-ethyl-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 405.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-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 10126802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).