3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide

C25H24F4N6O2 — CID 68651435

About 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide

3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 68651435) has the molecular formula C25H24F4N6O2 and a molecular weight of 516.50 g/mol. Its IUPAC name is 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
• PubChem CID: 68651435
• Molecular Formula: C25H24F4N6O2
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.19
• IUPAC Name: 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
• SMILES: Nc1ncc(-c2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2)nc1C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C25H24F4N6O2/c26-19-7-6-17(25(27,28)29)10-16(19)11-33-23(36)15-4-1-3-14(9-15)20-13-32-22(30)21(35-20)24(37)34-18-5-2-8-31-12-18/h1,3-4,6-7,9-10,13,18,31H,2,5,8,11-12H2,(H2,30,32)(H,33,36)(H,34,37)/t18-/m0/s1
• InChIKey: MVPAXIMCBUCYAY-SFHVURJKSA-N
• XLogP: 3.30
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide (CID 68651435) is 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide is Nc1ncc(-c2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2)nc1C(=O)N[C@H]1CCCNC1.

What is the InChIKey of 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?

The InChIKey is MVPAXIMCBUCYAY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F4N6O2/c26-19-7-6-17(25(27,28)29)10-16(19)11-33-23(36)15-4-1-3-14(9-15)20-13-32-22(30)21(35-20)24(37)34-18-5-2-8-31-12-18/h1,3-4,6-7,9-10,13,18,31H,2,5,8,11-12H2,(H2,30,32)(H,33,36)(H,34,37)/t18-/m0/s1.

What are the key properties of 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?

3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 68651435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).