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

C20H16F3N3O2S — CID 10287847

IUPACethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(C)nc21
InChIInChI=1S/C20H16F3N3O2S/c1-3-28-16(27)9-26-8-11(12-5-4-10(2)24-20(12)26)6-15-25-18-17(23)13(21)7-14(22)19(18)29-15/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyNHUNNOBFPYCVOE-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.53
Rot. Bonds5

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

ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate (PubChem CID 10287847) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
PubChem CID10287847
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Nameethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(C)nc21
InChIInChI=1S/C20H16F3N3O2S/c1-3-28-16(27)9-26-8-11(12-5-4-10(2)24-20(12)26)6-15-25-18-17(23)13(21)7-14(22)19(18)29-15/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyNHUNNOBFPYCVOE-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate (CID 10287847) is ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate is CCOC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccc(C)nc21.
What is the InChIKey of ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
The InChIKey is NHUNNOBFPYCVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-3-28-16(27)9-26-8-11(12-5-4-10(2)24-20(12)26)6-15-25-18-17(23)13(21)7-14(22)19(18)29-15/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate?
ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate has a molecular weight of 419.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate is sourced from PubChem (CID 10287847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).