4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H22F3N5O2 — CID 134264778

About 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134264778) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 134264778
• Molecular Formula: C28H22F3N5O2
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)n2cnccc12
• InChI: InChI=1S/C28H22F3N5O2/c1-2-4-26(37)35-14-3-5-22(35)21-16-24(36-17-32-12-11-23(21)36)18-6-8-19(9-7-18)27(38)34-25-15-20(10-13-33-25)28(29,30)31/h6-13,15-17,22H,3,5,14H2,1H3,(H,33,34,38)
• InChIKey: QUVLLPMRDUNGLR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134264778) is 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)n2cnccc12.

What is the InChIKey of 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is QUVLLPMRDUNGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-2-4-26(37)35-14-3-5-22(35)21-16-24(36-17-32-12-11-23(21)36)18-6-8-19(9-7-18)27(38)34-25-15-20(10-13-33-25)28(29,30)31/h6-13,15-17,22H,3,5,14H2,1H3,(H,33,34,38).

What are the key properties of 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 517.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134264778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).