2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline

C20H17FN4 — CID 161312669

IUPAC2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline
SMILESNCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F
InChIInChI=1S/C20H17FN4/c21-17-9-12(5-6-13(17)11-22)14-7-8-24-20-16(14)10-19(25-20)15-3-1-2-4-18(15)23/h1-9H,10-11,22-23H2
InChIKeyLNVSKPOJOJXGNO-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline

2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline (PubChem CID 161312669) has the molecular formula C20H17FN4 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline
PubChem CID161312669
Molecular FormulaC20H17FN4
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline
SMILESNCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F
InChIInChI=1S/C20H17FN4/c21-17-9-12(5-6-13(17)11-22)14-7-8-24-20-16(14)10-19(25-20)15-3-1-2-4-18(15)23/h1-9H,10-11,22-23H2
InChIKeyLNVSKPOJOJXGNO-UHFFFAOYSA-N
XLogP3.61
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline?
The IUPAC name of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline (CID 161312669) is 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline?
The canonical SMILES for 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline is NCc1ccc(-c2ccnc3c2CC(c2ccccc2N)=N3)cc1F.
What is the InChIKey of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline?
The InChIKey is LNVSKPOJOJXGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4/c21-17-9-12(5-6-13(17)11-22)14-7-8-24-20-16(14)10-19(25-20)15-3-1-2-4-18(15)23/h1-9H,10-11,22-23H2.
What are the key properties of 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline?
2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline has a molecular weight of 332.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-3-fluorophenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]aniline is sourced from PubChem (CID 161312669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).