5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine

C17H14BrFN4 — CID 135228058

IUPAC5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine
SMILESNc1ncc(Br)cc1NC(c1ccccc1)c1ncccc1F
InChIInChI=1S/C17H14BrFN4/c18-12-9-14(17(20)22-10-12)23-15(11-5-2-1-3-6-11)16-13(19)7-4-8-21-16/h1-10,15,23H,(H2,20,22)
InChIKeyWKGXWXXVDCLJED-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine

5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine (PubChem CID 135228058) has the molecular formula C17H14BrFN4 and a molecular weight of 373.23 g/mol. Its IUPAC name is 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine
PubChem CID135228058
Molecular FormulaC17H14BrFN4
Molecular Weight373.23 g/mol
Exact Mass372.04
IUPAC Name5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine
SMILESNc1ncc(Br)cc1NC(c1ccccc1)c1ncccc1F
InChIInChI=1S/C17H14BrFN4/c18-12-9-14(17(20)22-10-12)23-15(11-5-2-1-3-6-11)16-13(19)7-4-8-21-16/h1-10,15,23H,(H2,20,22)
InChIKeyWKGXWXXVDCLJED-UHFFFAOYSA-N
XLogP4.16
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine?
The IUPAC name of 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine (CID 135228058) is 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine?
The canonical SMILES for 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine is Nc1ncc(Br)cc1NC(c1ccccc1)c1ncccc1F.
What is the InChIKey of 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine?
The InChIKey is WKGXWXXVDCLJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4/c18-12-9-14(17(20)22-10-12)23-15(11-5-2-1-3-6-11)16-13(19)7-4-8-21-16/h1-10,15,23H,(H2,20,22).
What are the key properties of 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine?
5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine has a molecular weight of 373.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine is sourced from PubChem (CID 135228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).