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

C20H20F2N4O3 — CID 68755089

IUPAC(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)c1F
InChIInChI=1S/C20H20F2N4O3/c21-15-1-2-16(23)18(22)17(15)19(27)14-11-25-20-13(14)9-12(10-24-20)29-8-5-26-3-6-28-7-4-26/h1-2,9-11H,3-8,23H2,(H,24,25)
InChIKeyOFEVDKFIKXXXNE-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.37
Rot. Bonds6

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

(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 68755089) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID68755089
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)c1F
InChIInChI=1S/C20H20F2N4O3/c21-15-1-2-16(23)18(22)17(15)19(27)14-11-25-20-13(14)9-12(10-24-20)29-8-5-26-3-6-28-7-4-26/h1-2,9-11H,3-8,23H2,(H,24,25)
InChIKeyOFEVDKFIKXXXNE-UHFFFAOYSA-N
XLogP2.37
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-2,6-difluorophenyl)-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 66647035
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
(3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid
CID 172819494
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
(3-amino-2,6-difluorophenyl)-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68754499
3-[5-[2-(diethylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide
CID 67374807
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143712146
2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 68752136
(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68755325
(3-amino-6-chloro-2-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68751735
5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 25176838

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 68755089) is (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OCCN4CCOCC4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is OFEVDKFIKXXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c21-15-1-2-16(23)18(22)17(15)19(27)14-11-25-20-13(14)9-12(10-24-20)29-8-5-26-3-6-28-7-4-26/h1-2,9-11H,3-8,23H2,(H,24,25).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 402.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 68755089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).