3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide

C19H19F4N7O2 — CID 70355878

About 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide

3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide (PubChem CID 70355878) has the molecular formula C19H19F4N7O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 70355878
• Molecular Formula: C19H19F4N7O2
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.15
• IUPAC Name: 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
• SMILES: CCO[C@](C)(/C(N)=N/Cc1nc(NC(=O)c2ncc(C#N)cc2N)ccc1F)C(F)(F)F
• InChI: InChI=1S/C19H19F4N7O2/c1-3-32-18(2,19(21,22)23)17(26)28-9-13-11(20)4-5-14(29-13)30-16(31)15-12(25)6-10(7-24)8-27-15/h4-6,8H,3,9,25H2,1-2H3,(H2,26,28)(H,29,30,31)/t18-/m1/s1
• InChIKey: YBMIRRGOWHFUMF-GOSISDBHSA-N
• XLogP: 2.54
• TPSA: 152.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide (CID 70355878) is 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide is CCO[C@](C)(/C(N)=N/Cc1nc(NC(=O)c2ncc(C#N)cc2N)ccc1F)C(F)(F)F.

What is the InChIKey of 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide?

The InChIKey is YBMIRRGOWHFUMF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19F4N7O2/c1-3-32-18(2,19(21,22)23)17(26)28-9-13-11(20)4-5-14(29-13)30-16(31)15-12(25)6-10(7-24)8-27-15/h4-6,8H,3,9,25H2,1-2H3,(H2,26,28)(H,29,30,31)/t18-/m1/s1.

What are the key properties of 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide?

3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 70355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).