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

C25H27F4N5O3 — CID 73438189

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73438189) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 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-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73438189
• Molecular Formula: C25H27F4N5O3
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C(C)(C)O)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C25H27F4N5O3/c1-25(2,36)12-8-14(27)21(15(28)9-12)22-13(26)4-6-18(32-22)24(35)33-19-10-31-34(3)23(19)20-7-5-17(30)16(29)11-37-20/h4,6,8-10,16-17,20,36H,5,7,11,30H2,1-3H3,(H,33,35)/t16-,17-,20+/m1/s1
• InChIKey: MFYMKZJXXDBHRR-HLIPFELVSA-N
• XLogP: 3.90
• TPSA: 115.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 73438189) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-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-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C(C)(C)O)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.

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-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is MFYMKZJXXDBHRR-HLIPFELVSA-N. The full InChI is InChI=1S/C25H27F4N5O3/c1-25(2,36)12-8-14(27)21(15(28)9-12)22-13(26)4-6-18(32-22)24(35)33-19-10-31-34(3)23(19)20-7-5-17(30)16(29)11-37-20/h4,6,8-10,16-17,20,36H,5,7,11,30H2,1-3H3,(H,33,35)/t16-,17-,20+/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-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide?

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 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-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73438189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).