1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone

C19H22ClFN4O — CID 134285459

About 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone

1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone (PubChem CID 134285459) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone
• PubChem CID: 134285459
• Molecular Formula: C19H22ClFN4O
• Molecular Weight: 376.86 g/mol
• Exact Mass: 376.15
• IUPAC Name: 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone
• SMILES: CC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(Cl)c1
• InChI: InChI=1S/C19H22ClFN4O/c1-11(26)14-10-15(21)19(24-17-8-3-2-7-16(17)22)25-18(14)23-13-6-4-5-12(20)9-13/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,24,25)/t16-,17+/m0/s1
• InChIKey: ODUFTNBVBPIBRW-DLBZAZTESA-N
• XLogP: 4.50
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.86
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone?

The IUPAC name of 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone (CID 134285459) is 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone?

The canonical SMILES for 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone is CC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(Cl)c1.

What is the InChIKey of 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone?

The InChIKey is ODUFTNBVBPIBRW-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-11(26)14-10-15(21)19(24-17-8-3-2-7-16(17)22)25-18(14)23-13-6-4-5-12(20)9-13/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,24,25)/t16-,17+/m0/s1.

What are the key properties of 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone?

1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone has a molecular weight of 376.86 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone is sourced from PubChem (CID 134285459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).