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

C25H25F4N5O3 — CID 73438244

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 73438244) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 73438244
• Molecular Formula: C25H25F4N5O3
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CCC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1
• InChI: InChI=1S/C25H25F4N5O3/c1-3-20(35)12-8-14(27)22(15(28)9-12)23-13(26)4-6-18(32-23)25(36)33-19-10-31-34(2)24(19)21-7-5-17(30)16(29)11-37-21/h4,6,8-10,16-17,21H,3,5,7,11,30H2,1-2H3,(H,33,36)/t16-,17-,21+/m1/s1
• InChIKey: PDIAGVAWGUGMOY-LZJOCLMNSA-N
• XLogP: 4.26
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide (CID 73438244) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide is CCC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1.

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

The InChIKey is PDIAGVAWGUGMOY-LZJOCLMNSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-3-20(35)12-8-14(27)22(15(28)9-12)23-13(26)4-6-18(32-23)25(36)33-19-10-31-34(2)24(19)21-7-5-17(30)16(29)11-37-21/h4,6,8-10,16-17,21H,3,5,7,11,30H2,1-2H3,(H,33,36)/t16-,17-,21+/m1/s1.

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 519.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(2,6-difluoro-4-propanoylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73438244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).