8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide

C28H26F4N4O4 — CID 168861256

About 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide

8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide (PubChem CID 168861256) has the molecular formula C28H26F4N4O4 and a molecular weight of 558.53 g/mol. Its IUPAC name is 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide.

Molecular Properties

• Compound Name: 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
• PubChem CID: 168861256
• Molecular Formula: C28H26F4N4O4
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccccc3)n2)C(F)(F)F)cc2cc(C)nnc12
• InChI: InChI=1S/C28H26F4N4O4/c1-15-10-17-11-18(12-20(40-4)23(17)36-35-15)25(37)33-14-27(39,28(30,31)32)21-13-19(26(2,3)38)22(29)24(34-21)16-8-6-5-7-9-16/h5-13,38-39H,14H2,1-4H3,(H,33,37)
• InChIKey: HJKKPNPILPWACS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?

The IUPAC name of 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide (CID 168861256) is 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide.

What is the SMILES notation for 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?

The canonical SMILES for 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccccc3)n2)C(F)(F)F)cc2cc(C)nnc12.

What is the InChIKey of 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?

The InChIKey is HJKKPNPILPWACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O4/c1-15-10-17-11-18(12-20(40-4)23(17)36-35-15)25(37)33-14-27(39,28(30,31)32)21-13-19(26(2,3)38)22(29)24(34-21)16-8-6-5-7-9-16/h5-13,38-39H,14H2,1-4H3,(H,33,37).

What are the key properties of 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide?

8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide has a molecular weight of 558.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-3-methyl-N-[3,3,3-trifluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-phenyl-2-pyridinyl]-2-hydroxypropyl]cinnoline-6-carboxamide is sourced from PubChem (CID 168861256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).