4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C23H18F4N8O3 — CID 171617522

About 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 171617522) has the molecular formula C23H18F4N8O3 and a molecular weight of 530.44 g/mol. Its IUPAC name is 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 171617522
• Molecular Formula: C23H18F4N8O3
• Molecular Weight: 530.44 g/mol
• Exact Mass: 530.14
• IUPAC Name: 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)cn1
• InChI: InChI=1S/C23H18F4N8O3/c1-11(24)21(36)33-16-6-4-13(8-29-16)18-17(19-20(28)31-10-32-35(19)34-18)12-3-5-14(15(7-12)38-2)22(37)30-9-23(25,26)27/h3-8,10H,1,9H2,2H3,(H,30,37)(H2,28,31,32)(H,29,33,36)
• InChIKey: OFDQVOJSWOBKOV-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 149.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 171617522) is 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)cn1.

What is the InChIKey of 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is OFDQVOJSWOBKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N8O3/c1-11(24)21(36)33-16-6-4-13(8-29-16)18-17(19-20(28)31-10-32-35(19)34-18)12-3-5-14(15(7-12)38-2)22(37)30-9-23(25,26)27/h3-8,10H,1,9H2,2H3,(H,30,37)(H2,28,31,32)(H,29,33,36).

What are the key properties of 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 530.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[6-(2-fluoroprop-2-enoylamino)-3-pyridinyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 171617522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).