3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide

C20H21F5N8O — CID 174115957

About 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide

3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide (PubChem CID 174115957) has the molecular formula C20H21F5N8O and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide
• PubChem CID: 174115957
• Molecular Formula: C20H21F5N8O
• Molecular Weight: 484.43 g/mol
• Exact Mass: 484.18
• IUPAC Name: 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide
• SMILES: NC=C(/C=N/CC(F)(F)F)c1cc(-c2cnc(N)c(C(=O)NC3CNCC(F)C3)n2)c(F)cn1
• InChI: InChI=1S/C20H21F5N8O/c21-11-1-12(6-28-5-11)32-19(34)17-18(27)31-8-16(33-17)13-2-15(30-7-14(13)22)10(3-26)4-29-9-20(23,24)25/h2-4,7-8,11-12,28H,1,5-6,9,26H2,(H2,27,31)(H,32,34)/b10-3?,29-4+
• InChIKey: OUGMDFIMOXCHPQ-FNDNJGMSSA-N
• XLogP: 1.62
• TPSA: 144.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide (CID 174115957) is 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide is NC=C(/C=N/CC(F)(F)F)c1cc(-c2cnc(N)c(C(=O)NC3CNCC(F)C3)n2)c(F)cn1.

What is the InChIKey of 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide?

The InChIKey is OUGMDFIMOXCHPQ-FNDNJGMSSA-N. The full InChI is InChI=1S/C20H21F5N8O/c21-11-1-12(6-28-5-11)32-19(34)17-18(27)31-8-16(33-17)13-2-15(30-7-14(13)22)10(3-26)4-29-9-20(23,24)25/h2-4,7-8,11-12,28H,1,5-6,9,26H2,(H2,27,31)(H,32,34)/b10-3?,29-4+.

What are the key properties of 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide?

3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[2-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-fluoro-4-pyridinyl]-N-(5-fluoropiperidin-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 174115957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).