2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H21F4N5O2 — CID 134264547

About 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134264547) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 134264547
• Molecular Formula: C27H21F4N5O2
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)n3cnccc23)C1
• InChI: InChI=1S/C27H21F4N5O2/c1-2-25(37)35-10-7-17(14-35)20-13-23(36-15-32-8-6-22(20)36)16-3-4-19(21(28)11-16)26(38)34-24-12-18(5-9-33-24)27(29,30)31/h2-6,8-9,11-13,15,17H,1,7,10,14H2,(H,33,34,38)
• InChIKey: KYYNNYXRFCAJJK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134264547) is 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)n3cnccc23)C1.

What is the InChIKey of 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KYYNNYXRFCAJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2/c1-2-25(37)35-10-7-17(14-35)20-13-23(36-15-32-8-6-22(20)36)16-3-4-19(21(28)11-16)26(38)34-24-12-18(5-9-33-24)27(29,30)31/h2-6,8-9,11-13,15,17H,1,7,10,14H2,(H,33,34,38).

What are the key properties of 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 523.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134264547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).