N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide

C29H28F4N4O4 — CID 166807720

About N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide

N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide (PubChem CID 166807720) has the molecular formula C29H28F4N4O4 and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide
• PubChem CID: 166807720
• Molecular Formula: C29H28F4N4O4
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(C)(F)F)cc2cc(C)nnc12
• InChI: InChI=1S/C29H28F4N4O4/c1-15-10-17-11-18(12-21(41-5)24(17)37-36-15)26(38)34-14-29(40,28(4,32)33)22-13-20(27(2,3)39)23(31)25(35-22)16-6-8-19(30)9-7-16/h6-13,39-40H,14H2,1-5H3,(H,34,38)
• InChIKey: VGSBWQBKJXBPTA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide?

The IUPAC name of N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide (CID 166807720) is N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide.

What is the SMILES notation for N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide?

The canonical SMILES for N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(C)(F)F)cc2cc(C)nnc12.

What is the InChIKey of N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide?

The InChIKey is VGSBWQBKJXBPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O4/c1-15-10-17-11-18(12-21(41-5)24(17)37-36-15)26(38)34-14-29(40,28(4,32)33)22-13-20(27(2,3)39)23(31)25(35-22)16-6-8-19(30)9-7-16/h6-13,39-40H,14H2,1-5H3,(H,34,38).

What are the key properties of N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide?

N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-difluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxybutyl]-8-methoxy-3-methylcinnoline-6-carboxamide is sourced from PubChem (CID 166807720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).