4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H23F6N7O2 — CID 134264787

About 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134264787) has the molecular formula C28H23F6N7O2 and a molecular weight of 603.53 g/mol. Its IUPAC name is 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 134264787
• Molecular Formula: C28H23F6N7O2
• Molecular Weight: 603.53 g/mol
• Exact Mass: 603.18
• IUPAC Name: 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3C(F)(F)F)n3c(N)nccc23)C1
• InChI: InChI=1S/C28H23F6N7O2/c1-2-22(42)40-11-3-4-16(14-40)23-20-8-10-37-26(35)41(20)24(39-23)18-6-5-15(12-19(18)28(32,33)34)25(43)38-21-13-17(7-9-36-21)27(29,30)31/h2,5-10,12-13,16H,1,3-4,11,14H2,(H2,35,37)(H,36,38,43)
• InChIKey: AXOIDPIRQUMRSY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134264787) is 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3C(F)(F)F)n3c(N)nccc23)C1.

What is the InChIKey of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is AXOIDPIRQUMRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N7O2/c1-2-22(42)40-11-3-4-16(14-40)23-20-8-10-37-26(35)41(20)24(39-23)18-6-5-15(12-19(18)28(32,33)34)25(43)38-21-13-17(7-9-36-21)27(29,30)31/h2,5-10,12-13,16H,1,3-4,11,14H2,(H2,35,37)(H,36,38,43).

What are the key properties of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 603.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134264787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).