(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone

C21H15F2N3O2 — CID 155366992

IUPAC(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
SMILESCc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N)c12
InChIInChI=1S/C21H15F2N3O2/c1-11-8-12(28-17-5-3-2-4-15(17)22)6-7-13(11)20(27)14-9-25-21-18(14)19(24)16(23)10-26-21/h2-10H,1H3,(H3,24,25,26)
InChIKeyZZUMAJKPWODERB-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.76
Rot. Bonds4

About (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone

(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone (PubChem CID 155366992) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone.

Molecular Properties

Compound Name(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
PubChem CID155366992
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
SMILESCc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N)c12
InChIInChI=1S/C21H15F2N3O2/c1-11-8-12(28-17-5-3-2-4-15(17)22)6-7-13(11)20(27)14-9-25-21-18(14)19(24)16(23)10-26-21/h2-10H,1H3,(H3,24,25,26)
InChIKeyZZUMAJKPWODERB-UHFFFAOYSA-N
XLogP4.76
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The IUPAC name of (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone (CID 155366992) is (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone.
What is the SMILES notation for (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The canonical SMILES for (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone is Cc1cc(Oc2ccccc2F)ccc1C(=O)c1c[nH]c2ncc(F)c(N)c12.
What is the InChIKey of (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
The InChIKey is ZZUMAJKPWODERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c1-11-8-12(28-17-5-3-2-4-15(17)22)6-7-13(11)20(27)14-9-25-21-18(14)19(24)16(23)10-26-21/h2-10H,1H3,(H3,24,25,26).
What are the key properties of (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone?
(4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone has a molecular weight of 379.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-(2-fluorophenoxy)-2-methylphenyl]methanone is sourced from PubChem (CID 155366992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).