N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C18H20ClF3N4O3 — CID 32642442

About N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 32642442) has the molecular formula C18H20ClF3N4O3 and a molecular weight of 432.83 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 32642442
• Molecular Formula: C18H20ClF3N4O3
• Molecular Weight: 432.83 g/mol
• Exact Mass: 432.12
• IUPAC Name: N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccco1)C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C18H20ClF3N4O3/c1-10(2)14(26-16(27)13-4-3-7-29-13)17(28)24-6-5-23-15-12(19)8-11(9-25-15)18(20,21)22/h3-4,7-10,14H,5-6H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t14-/m0/s1
• InChIKey: PTIXXPMSLZCLSD-AWEZNQCLSA-N
• XLogP: 3.33
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.83
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 32642442) is N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is PTIXXPMSLZCLSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClF3N4O3/c1-10(2)14(26-16(27)13-4-3-7-29-13)17(28)24-6-5-23-15-12(19)8-11(9-25-15)18(20,21)22/h3-4,7-10,14H,5-6H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t14-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 432.83 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 32642442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).