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

C26H27F4N5O4 — CID 86713890

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-methoxyoxetan-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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 86713890) has the molecular formula C26H27F4N5O4 and a molecular weight of 549.53 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-methoxyoxetan-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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 86713890
• Molecular Formula: C26H27F4N5O4
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: COC1(c2cc(F)c(-c3nc(C(=O)Nc4cnn(C)c4[C@@H]4CC[C@@H](N)[C@H](F)CO4)ccc3F)c(F)c2)COC1
• InChI: InChI=1S/C26H27F4N5O4/c1-35-24(21-6-4-18(31)17(30)10-39-21)20(9-32-35)34-25(36)19-5-3-14(27)23(33-19)22-15(28)7-13(8-16(22)29)26(37-2)11-38-12-26/h3,5,7-9,17-18,21H,4,6,10-12,31H2,1-2H3,(H,34,36)/t17-,18-,21+/m1/s1
• InChIKey: FMEKUZSEBUPVKD-OPYAIIAOSA-N
• XLogP: 3.54
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxyoxetan-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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 86713890) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(3-methoxyoxetan-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-methoxyoxetan-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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is COC1(c2cc(F)c(-c3nc(C(=O)Nc4cnn(C)c4[C@@H]4CC[C@@H](N)[C@H](F)CO4)ccc3F)c(F)c2)COC1.

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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is FMEKUZSEBUPVKD-OPYAIIAOSA-N. The full InChI is InChI=1S/C26H27F4N5O4/c1-35-24(21-6-4-18(31)17(30)10-39-21)20(9-32-35)34-25(36)19-5-3-14(27)23(33-19)22-15(28)7-13(8-16(22)29)26(37-2)11-38-12-26/h3,5,7-9,17-18,21H,4,6,10-12,31H2,1-2H3,(H,34,36)/t17-,18-,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-(3-methoxyoxetan-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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 86713890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).