(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

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

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Related Compounds

[5-fluoro-4-[[(1R,4S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
CID 164830495
[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[4-(2-fluorophenoxy)-2-methylphenyl]methanone
CID 164830414
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]methanone
CID 155366986
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-cyclopropyl-4-(2-fluorophenoxy)phenyl]methanone
CID 155366939
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[5-(2-fluorophenoxy)-3-methoxy-2-pyridinyl]methanone
CID 155366934
(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217356
4-(2-fluorophenoxy)-2-methylaniline
CID 26190288
3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-5-methoxy-4-[[(3R,6S)-6-[(sulfamoylamino)methyl]oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine
CID 164830447
4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366973
4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366990
4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155367078
[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone
CID 164830543

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).