1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide

C23H25F3N10O — CID 139359788

About 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide

1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide (PubChem CID 139359788) has the molecular formula C23H25F3N10O and a molecular weight of 514.52 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide
• PubChem CID: 139359788
• Molecular Formula: C23H25F3N10O
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide
• SMILES: CC(C)(C)n1cc(C(=O)N[C@H]2CCCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C2)nn1
• InChI: InChI=1S/C23H25F3N10O/c1-22(2,3)36-12-15(32-33-36)21(37)30-14-5-4-8-34(11-14)18-6-7-27-20(31-18)16-9-29-19-10-28-17(13-35(16)19)23(24,25)26/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,30,37)/t14-/m0/s1
• InChIKey: LAMZOOLFZYPNKN-AWEZNQCLSA-N
• XLogP: 2.95
• TPSA: 119.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide (CID 139359788) is 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide is CC(C)(C)n1cc(C(=O)N[C@H]2CCCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)C2)nn1.

What is the InChIKey of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?

The InChIKey is LAMZOOLFZYPNKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25F3N10O/c1-22(2,3)36-12-15(32-33-36)21(37)30-14-5-4-8-34(11-14)18-6-7-27-20(31-18)16-9-29-19-10-28-17(13-35(16)19)23(24,25)26/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3,(H,30,37)/t14-/m0/s1.

What are the key properties of 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide?

1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 139359788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).