5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine

C21H20F3N7 — CID 171821097

About 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine

5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 171821097) has the molecular formula C21H20F3N7 and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine
• PubChem CID: 171821097
• Molecular Formula: C21H20F3N7
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.17
• IUPAC Name: 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine
• SMILES: Cc1cc(-c2cnc(Nc3cnn([C@H]4CCNC[C@H]4F)c3)c3nccn23)c(F)cc1F
• InChI: InChI=1S/C21H20F3N7/c1-12-6-14(16(23)7-15(12)22)19-10-27-20(21-26-4-5-30(19)21)29-13-8-28-31(11-13)18-2-3-25-9-17(18)24/h4-8,10-11,17-18,25H,2-3,9H2,1H3,(H,27,29)/t17-,18+/m1/s1
• InChIKey: BHVFXFULKPRHEN-MSOLQXFVSA-N
• XLogP: 3.80
• TPSA: 72.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine?

The IUPAC name of 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine (CID 171821097) is 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine.

What is the SMILES notation for 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine?

The canonical SMILES for 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine is Cc1cc(-c2cnc(Nc3cnn([C@H]4CCNC[C@H]4F)c3)c3nccn23)c(F)cc1F.

What is the InChIKey of 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine?

The InChIKey is BHVFXFULKPRHEN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H20F3N7/c1-12-6-14(16(23)7-15(12)22)19-10-27-20(21-26-4-5-30(19)21)29-13-8-28-31(11-13)18-2-3-25-9-17(18)24/h4-8,10-11,17-18,25H,2-3,9H2,1H3,(H,27,29)/t17-,18+/m1/s1.

What are the key properties of 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine?

5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 427.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluoro-5-methylphenyl)-N-[1-[(3R,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 171821097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).