N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide

C25H24F5N5O3 — CID 73437698

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-fluorooxetan-3-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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73437698) has the molecular formula C25H24F5N5O3 and a molecular weight of 537.49 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-(3-fluorooxetan-3-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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73437698
• Molecular Formula: C25H24F5N5O3
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)COC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C25H24F5N5O3/c1-35-23(20-5-3-17(31)16(29)9-38-20)19(8-32-35)34-24(36)18-4-2-13(26)22(33-18)21-14(27)6-12(7-15(21)28)25(30)10-37-11-25/h2,4,6-8,16-17,20H,3,5,9-11,31H2,1H3,(H,34,36)/t16-,17-,20+/m1/s1
• InChIKey: MGXARZWPYYWUMI-HLIPFELVSA-N
• XLogP: 3.86
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	3.86
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-(3-fluorooxetan-3-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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 73437698) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-fluorooxetan-3-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-(3-fluorooxetan-3-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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)COC4)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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is MGXARZWPYYWUMI-HLIPFELVSA-N. The full InChI is InChI=1S/C25H24F5N5O3/c1-35-23(20-5-3-17(31)16(29)9-38-20)19(8-32-35)34-24(36)18-4-2-13(26)22(33-18)21-14(27)6-12(7-15(21)28)25(30)10-37-11-25/h2,4,6-8,16-17,20H,3,5,9-11,31H2,1H3,(H,34,36)/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-(3-fluorooxetan-3-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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 3.86, 5 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-(3-fluorooxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73437698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).