(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone

C19H12ClFN4O2 — CID 155366980

IUPAC(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone
SMILESNc1ccnc2[nH]cc(C(=O)c3ncc(Oc4ccccc4F)cc3Cl)c12
InChIInChI=1S/C19H12ClFN4O2/c20-12-7-10(27-15-4-2-1-3-13(15)21)8-24-17(12)18(26)11-9-25-19-16(11)14(22)5-6-23-19/h1-9H,(H3,22,23,25)
InChIKeyOBLSRWRBBYFLGU-UHFFFAOYSA-N
MW382.78 g/mol
LogP4.36
Rot. Bonds4

About (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone

(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone (PubChem CID 155366980) has the molecular formula C19H12ClFN4O2 and a molecular weight of 382.78 g/mol. Its IUPAC name is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone
PubChem CID155366980
Molecular FormulaC19H12ClFN4O2
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone
SMILESNc1ccnc2[nH]cc(C(=O)c3ncc(Oc4ccccc4F)cc3Cl)c12
InChIInChI=1S/C19H12ClFN4O2/c20-12-7-10(27-15-4-2-1-3-13(15)21)8-24-17(12)18(26)11-9-25-19-16(11)14(22)5-6-23-19/h1-9H,(H3,22,23,25)
InChIKeyOBLSRWRBBYFLGU-UHFFFAOYSA-N
XLogP4.36
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone?
The IUPAC name of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone (CID 155366980) is (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone.
What is the SMILES notation for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone?
The canonical SMILES for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone is Nc1ccnc2[nH]cc(C(=O)c3ncc(Oc4ccccc4F)cc3Cl)c12.
What is the InChIKey of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone?
The InChIKey is OBLSRWRBBYFLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2/c20-12-7-10(27-15-4-2-1-3-13(15)21)8-24-17(12)18(26)11-9-25-19-16(11)14(22)5-6-23-19/h1-9H,(H3,22,23,25).
What are the key properties of (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone?
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone has a molecular weight of 382.78 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[3-chloro-5-(2-fluorophenoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 155366980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).