4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid

C25H25F4N5O3Se — CID 178125483

About 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid

4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid (PubChem CID 178125483) has the molecular formula C25H25F4N5O3Se and a molecular weight of 598.46 g/mol. Its IUPAC name is 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• PubChem CID: 178125483
• Molecular Formula: C25H25F4N5O3Se
• Molecular Weight: 598.46 g/mol
• Exact Mass: 599.11
• IUPAC Name: 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)nccn2c1[Se]C(F)(F)F
• InChI: InChI=1S/C25H25F4N5O3Se/c1-33-10-7-18(17(26)14-33)32-22-20-12-15(23(38-25(27,28)29)34(20)11-9-31-22)4-3-8-30-19-6-5-16(24(35)36)13-21(19)37-2/h5-6,9,11-13,17-18,30H,7-8,10,14H2,1-2H3,(H,31,32)(H,35,36)/t17-,18+/m0/s1
• InChIKey: CUAICYFQEWUQRZ-ZWKOTPCHSA-N
• XLogP: 2.81
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid (CID 178125483) is 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)nccn2c1[Se]C(F)(F)F.

What is the InChIKey of 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The InChIKey is CUAICYFQEWUQRZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H25F4N5O3Se/c1-33-10-7-18(17(26)14-33)32-22-20-12-15(23(38-25(27,28)29)34(20)11-9-31-22)4-3-8-30-19-6-5-16(24(35)36)13-21(19)37-2/h5-6,9,11-13,17-18,30H,7-8,10,14H2,1-2H3,(H,31,32)(H,35,36)/t17-,18+/m0/s1.

What are the key properties of 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid has a molecular weight of 598.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-6-(trifluoromethylselanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 178125483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).