N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

C25H28F3N5O5 — CID 73437752

About N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73437752) has the molecular formula C25H28F3N5O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73437752
• Molecular Formula: C25H28F3N5O5
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](O)CO3)ccc2F)c(F)c1
• InChI: InChI=1S/C25H28F3N5O5/c1-33-24(21-6-4-17(29)20(34)12-38-21)19(11-30-33)32-25(35)18-5-3-14(26)23(31-18)22-15(27)9-13(10-16(22)28)37-8-7-36-2/h3,5,9-11,17,20-21,34H,4,6-8,12,29H2,1-2H3,(H,32,35)/t17-,20-,21+/m1/s1
• InChIKey: RNFSFATWYDJXDE-UIFIKXQLSA-N
• XLogP: 2.72
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 73437752) is N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](O)CO3)ccc2F)c(F)c1.

What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is RNFSFATWYDJXDE-UIFIKXQLSA-N. The full InChI is InChI=1S/C25H28F3N5O5/c1-33-24(21-6-4-17(29)20(34)12-38-21)19(11-30-33)32-25(35)18-5-3-14(26)23(31-18)22-15(27)9-13(10-16(22)28)37-8-7-36-2/h3,5,9-11,17,20-21,34H,4,6-8,12,29H2,1-2H3,(H,32,35)/t17-,20-,21+/m1/s1.

What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R,6S)-5-amino-6-hydroxyoxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73437752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).