(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone

C20H13F2N3O2 — CID 155366962

IUPAC(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone
SMILESNc1ccnc2[nH]cc(C(=O)c3c(F)cc(Oc4ccccc4)cc3F)c12
InChIInChI=1S/C20H13F2N3O2/c21-14-8-12(27-11-4-2-1-3-5-11)9-15(22)18(14)19(26)13-10-25-20-17(13)16(23)6-7-24-20/h1-10H,(H3,23,24,25)
InChIKeyKAWIGUOYRPHEBC-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.45
Rot. Bonds4

About (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone

(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone (PubChem CID 155366962) has the molecular formula C20H13F2N3O2 and a molecular weight of 365.34 g/mol. Its IUPAC name is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone
PubChem CID155366962
Molecular FormulaC20H13F2N3O2
Molecular Weight365.34 g/mol
Exact Mass365.10
IUPAC Name(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone
SMILESNc1ccnc2[nH]cc(C(=O)c3c(F)cc(Oc4ccccc4)cc3F)c12
InChIInChI=1S/C20H13F2N3O2/c21-14-8-12(27-11-4-2-1-3-5-11)9-15(22)18(14)19(26)13-10-25-20-17(13)16(23)6-7-24-20/h1-10H,(H3,23,24,25)
InChIKeyKAWIGUOYRPHEBC-UHFFFAOYSA-N
XLogP4.45
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[5-(2-fluorophenoxy)-3-methoxy-2-pyridinyl]methanone
CID 155366934
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-cyclopropyl-4-(2-fluorophenoxy)phenyl]methanone
CID 155366939
(2-amino-4,5-difluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512798
4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155367078
1-(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 123135068
(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830363
(3-amino-2,6-difluorophenyl)-(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 87561537
(3-amino-4-fluorophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512800
(2-aminophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512791
4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 155366990

Frequently Asked Questions

What is the IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone?
The IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone (CID 155366962) is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone.
What is the SMILES notation for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone?
The canonical SMILES for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone is Nc1ccnc2[nH]cc(C(=O)c3c(F)cc(Oc4ccccc4)cc3F)c12.
What is the InChIKey of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone?
The InChIKey is KAWIGUOYRPHEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2/c21-14-8-12(27-11-4-2-1-3-5-11)9-15(22)18(14)19(26)13-10-25-20-17(13)16(23)6-7-24-20/h1-10H,(H3,23,24,25).
What are the key properties of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone?
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-4-phenoxyphenyl)methanone has a molecular weight of 365.34 g/mol, XLogP of 4.45, 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)-(2,6-difluoro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 155366962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).