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

C21H15ClFN3O — CID 58442270

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H15ClFN3O/c22-15-9-17-18(12-26-21(17)25-11-15)20(27)14-6-8-16(24-10-14)7-5-13-3-1-2-4-19(13)23/h1-4,6,8-12H,5,7H2,(H,25,26)
InChIKeyAUFMQWYRENKIKE-UHFFFAOYSA-N
MW379.82 g/mol
LogP4.77
Rot. Bonds5

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

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone (PubChem CID 58442270) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone
PubChem CID58442270
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H15ClFN3O/c22-15-9-17-18(12-26-21(17)25-11-15)20(27)14-6-8-16(24-10-14)7-5-13-3-1-2-4-19(13)23/h1-4,6,8-12H,5,7H2,(H,25,26)
InChIKeyAUFMQWYRENKIKE-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone (CID 58442270) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone is O=C(c1ccc(CCc2ccccc2F)nc1)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone?
The InChIKey is AUFMQWYRENKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c22-15-9-17-18(12-26-21(17)25-11-15)20(27)14-6-8-16(24-10-14)7-5-13-3-1-2-4-19(13)23/h1-4,6,8-12H,5,7H2,(H,25,26).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone has a molecular weight of 379.82 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58442270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).