5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide

C24H23F4N7O5 — CID 172553033

About 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide

5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide (PubChem CID 172553033) has the molecular formula C24H23F4N7O5 and a molecular weight of 565.48 g/mol. Its IUPAC name is 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide.

Molecular Properties

• Compound Name: 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide
• PubChem CID: 172553033
• Molecular Formula: C24H23F4N7O5
• Molecular Weight: 565.48 g/mol
• Exact Mass: 565.17
• IUPAC Name: 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide
• SMILES: NC(=O)c1c(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)nn(C2CCOCC2)c1N
• InChI: InChI=1S/C24H23F4N7O5/c25-20-16(33-23(38)19-18(22(30)37)21(29)35(34-19)14-5-7-39-8-6-14)10-13(11-31-20)32-17(36)9-12-1-3-15(4-2-12)40-24(26,27)28/h1-4,10-11,14H,5-9,29H2,(H2,30,37)(H,32,36)(H,33,38)
• InChIKey: YJPRSQMORVPFDS-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 176.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide?

The IUPAC name of 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide (CID 172553033) is 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide.

What is the SMILES notation for 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide?

The canonical SMILES for 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide is NC(=O)c1c(C(=O)Nc2cc(NC(=O)Cc3ccc(OC(F)(F)F)cc3)cnc2F)nn(C2CCOCC2)c1N.

What is the InChIKey of 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide?

The InChIKey is YJPRSQMORVPFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O5/c25-20-16(33-23(38)19-18(22(30)37)21(29)35(34-19)14-5-7-39-8-6-14)10-13(11-31-20)32-17(36)9-12-1-3-15(4-2-12)40-24(26,27)28/h1-4,10-11,14H,5-9,29H2,(H2,30,37)(H,32,36)(H,33,38).

What are the key properties of 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide?

5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide has a molecular weight of 565.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-N-[2-fluoro-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]-1-(oxan-4-yl)pyrazole-3,4-dicarboxamide is sourced from PubChem (CID 172553033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).