(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone

C20H13Cl2N3O2 — CID 155367080

IUPAC(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
SMILESNc1ccnc2[nH]cc(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3Cl)c12
InChIInChI=1S/C20H13Cl2N3O2/c21-11-1-3-12(4-2-11)27-13-5-6-14(16(22)9-13)19(26)15-10-25-20-18(15)17(23)7-8-24-20/h1-10H,(H3,23,24,25)
InChIKeyCMPZGOGZBSJGAV-UHFFFAOYSA-N
MW398.25 g/mol
LogP5.48
Rot. Bonds4

About (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone

(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone (PubChem CID 155367080) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
PubChem CID155367080
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
SMILESNc1ccnc2[nH]cc(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3Cl)c12
InChIInChI=1S/C20H13Cl2N3O2/c21-11-1-3-12(4-2-11)27-13-5-6-14(16(22)9-13)19(26)15-10-25-20-18(15)17(23)7-8-24-20/h1-10H,(H3,23,24,25)
InChIKeyCMPZGOGZBSJGAV-UHFFFAOYSA-N
XLogP5.48
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
4-[[3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxamide
CID 170669843
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone
CID 155366962
5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 134297153
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methanone
CID 170669790
4-amino-3-[2-chloro-4-(4-fluorophenoxy)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366973
(2-chloro-4-pyridin-3-yloxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669769
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-cyclopropyl-4-(2-fluorophenoxy)phenyl]methanone
CID 155366939
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3,5-diaminophenyl)methanone
CID 115512779
[4-(4-chlorophenoxy)phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283436

Frequently Asked Questions

What is the IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone?
The IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone (CID 155367080) is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone.
What is the SMILES notation for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone?
The canonical SMILES for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone is Nc1ccnc2[nH]cc(C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3Cl)c12.
What is the InChIKey of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone?
The InChIKey is CMPZGOGZBSJGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-11-1-3-12(4-2-11)27-13-5-6-14(16(22)9-13)19(26)15-10-25-20-18(15)17(23)7-8-24-20/h1-10H,(H3,23,24,25).
What are the key properties of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone?
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone has a molecular weight of 398.25 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone is sourced from PubChem (CID 155367080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).