(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C21H16F2N4O2S — CID 90226196

IUPAC(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)cccc1F)c1c[nH]c2ncc(-c3cnc(N4CCOCC4)s3)cc12
InChIInChI=1S/C21H16F2N4O2S/c22-15-2-1-3-16(23)18(15)19(28)14-10-25-20-13(14)8-12(9-24-20)17-11-26-21(30-17)27-4-6-29-7-5-27/h1-3,8-11H,4-7H2,(H,24,25)
InChIKeyUFIBKRHLZWQCAZ-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.03
Rot. Bonds4

About (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 90226196) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID90226196
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)cccc1F)c1c[nH]c2ncc(-c3cnc(N4CCOCC4)s3)cc12
InChIInChI=1S/C21H16F2N4O2S/c22-15-2-1-3-16(23)18(15)19(28)14-10-25-20-13(14)8-12(9-24-20)17-11-26-21(30-17)27-4-6-29-7-5-27/h1-3,8-11H,4-7H2,(H,24,25)
InChIKeyUFIBKRHLZWQCAZ-UHFFFAOYSA-N
XLogP4.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 90226196) is (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c(F)cccc1F)c1c[nH]c2ncc(-c3cnc(N4CCOCC4)s3)cc12.
What is the InChIKey of (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is UFIBKRHLZWQCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-15-2-1-3-16(23)18(15)19(28)14-10-25-20-13(14)8-12(9-24-20)17-11-26-21(30-17)27-4-6-29-7-5-27/h1-3,8-11H,4-7H2,(H,24,25).
What are the key properties of (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 426.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 90226196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).