1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C28H24F6N6O2 — CID 142437363

About 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142437363) has the molecular formula C28H24F6N6O2 and a molecular weight of 590.53 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142437363
• Molecular Formula: C28H24F6N6O2
• Molecular Weight: 590.53 g/mol
• Exact Mass: 590.19
• IUPAC Name: 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(C(F)(F)F)nccn12
• InChI: InChI=1S/C28H24F6N6O2/c1-2-21(41)39-13-4-3-5-19(39)25-38-22(23-24(28(32,33)34)36-12-14-40(23)25)16-6-8-17(9-7-16)26(42)37-20-15-18(10-11-35-20)27(29,30)31/h2,6-12,14-15,19,26,42H,1,3-5,13H2,(H,35,37)/t19-,26?/m0/s1
• InChIKey: MGICBUNFTHXQKJ-SXMXNQBWSA-N
• XLogP: 6.17
• TPSA: 95.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 142437363) is 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(C(F)(F)F)nccn12.

What is the InChIKey of 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MGICBUNFTHXQKJ-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H24F6N6O2/c1-2-21(41)39-13-4-3-5-19(39)25-38-22(23-24(28(32,33)34)36-12-14-40(23)25)16-6-8-17(9-7-16)26(42)37-20-15-18(10-11-35-20)27(29,30)31/h2,6-12,14-15,19,26,42H,1,3-5,13H2,(H,35,37)/t19-,26?/m0/s1.

What are the key properties of 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 590.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).