[3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone

C18H18ClN5O2 — CID 135331272

IUPAC[3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N4CC(O)C4)n3)cc12
InChIInChI=1S/C18H18ClN5O2/c1-2-11-12-5-9(6-21-17(12)23-16(11)19)14-4-3-13(20)15(22-14)18(26)24-7-10(25)8-24/h3-6,10,25H,2,7-8,20H2,1H3,(H,21,23)
InChIKeyRIRVABZRAQRVLA-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.24
Rot. Bonds3

About [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone

[3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 135331272) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID135331272
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name[3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N4CC(O)C4)n3)cc12
InChIInChI=1S/C18H18ClN5O2/c1-2-11-12-5-9(6-21-17(12)23-16(11)19)14-4-3-13(20)15(22-14)18(26)24-7-10(25)8-24/h3-6,10,25H,2,7-8,20H2,1H3,(H,21,23)
InChIKeyRIRVABZRAQRVLA-UHFFFAOYSA-N
XLogP2.24
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone (CID 135331272) is [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone is CCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N4CC(O)C4)n3)cc12.
What is the InChIKey of [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is RIRVABZRAQRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-2-11-12-5-9(6-21-17(12)23-16(11)19)14-4-3-13(20)15(22-14)18(26)24-7-10(25)8-24/h3-6,10,25H,2,7-8,20H2,1H3,(H,21,23).
What are the key properties of [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
[3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 371.83 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 135331272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).