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

C25H26ClFN6O2 — CID 68650312

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

3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 68650312) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
• PubChem CID: 68650312
• Molecular Formula: C25H26ClFN6O2
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.18
• IUPAC Name: 3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
• SMILES: Cc1ccc(Cl)c(CNC(=O)c2cccc(-c3cnc(N)c(C(=O)N[C@H]4CCCNC4)n3)c2)c1F
• InChI: InChI=1S/C25H26ClFN6O2/c1-14-7-8-19(26)18(21(14)27)12-31-24(34)16-5-2-4-15(10-16)20-13-30-23(28)22(33-20)25(35)32-17-6-3-9-29-11-17/h2,4-5,7-8,10,13,17,29H,3,6,9,11-12H2,1H3,(H2,28,30)(H,31,34)(H,32,35)/t17-/m0/s1
• InChIKey: QHMCMTJFAFOCME-KRWDZBQOSA-N
• XLogP: 3.24
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide (CID 68650312) is 3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide is Cc1ccc(Cl)c(CNC(=O)c2cccc(-c3cnc(N)c(C(=O)N[C@H]4CCCNC4)n3)c2)c1F.

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

The InChIKey is QHMCMTJFAFOCME-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-14-7-8-19(26)18(21(14)27)12-31-24(34)16-5-2-4-15(10-16)20-13-30-23(28)22(33-20)25(35)32-17-6-3-9-29-11-17/h2,4-5,7-8,10,13,17,29H,3,6,9,11-12H2,1H3,(H2,28,30)(H,31,34)(H,32,35)/t17-/m0/s1.

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

3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 3.24, 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-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 68650312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).