2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone

C23H22FN3O2 — CID 58448684

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone
SMILESNc1ncccc1NCc1cc(CC(=O)C2CCc3ccccc3O2)ccc1F
InChIInChI=1S/C23H22FN3O2/c24-18-9-7-15(12-17(18)14-27-19-5-3-11-26-23(19)25)13-20(28)22-10-8-16-4-1-2-6-21(16)29-22/h1-7,9,11-12,22,27H,8,10,13-14H2,(H2,25,26)
InChIKeyMDTHFKPMAXAEIG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.92
Rot. Bonds6

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone (PubChem CID 58448684) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone
PubChem CID58448684
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone
SMILESNc1ncccc1NCc1cc(CC(=O)C2CCc3ccccc3O2)ccc1F
InChIInChI=1S/C23H22FN3O2/c24-18-9-7-15(12-17(18)14-27-19-5-3-11-26-23(19)25)13-20(28)22-10-8-16-4-1-2-6-21(16)29-22/h1-7,9,11-12,22,27H,8,10,13-14H2,(H2,25,26)
InChIKeyMDTHFKPMAXAEIG-UHFFFAOYSA-N
XLogP3.92
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone (CID 58448684) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone is Nc1ncccc1NCc1cc(CC(=O)C2CCc3ccccc3O2)ccc1F.
What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
The InChIKey is MDTHFKPMAXAEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-18-9-7-15(12-17(18)14-27-19-5-3-11-26-23(19)25)13-20(28)22-10-8-16-4-1-2-6-21(16)29-22/h1-7,9,11-12,22,27H,8,10,13-14H2,(H2,25,26).
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone has a molecular weight of 391.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(3,4-dihydro-2H-chromen-2-yl)ethanone is sourced from PubChem (CID 58448684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).