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

C24H25F4N5O3 — CID 73438301

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

N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73438301) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 73438301
• Molecular Formula: C24H25F4N5O3
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: CC(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/C24H25F4N5O3/c1-11(34)12-7-14(26)21(15(27)8-12)22-13(25)3-5-18(31-22)24(35)32-19-9-30-33(2)23(19)20-6-4-17(29)16(28)10-36-20/h3,5,7-9,11,16-17,20,34H,4,6,10,29H2,1-2H3,(H,32,35)/t11?,16-,17+,20-/m0/s1
• InChIKey: OBSTUDFZTYOMNN-CEMGHLAWSA-N
• XLogP: 3.72
• TPSA: 115.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 73438301) is N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide is CC(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,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is OBSTUDFZTYOMNN-CEMGHLAWSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-11(34)12-7-14(26)21(15(27)8-12)22-13(25)3-5-18(31-22)24(35)32-19-9-30-33(2)23(19)20-6-4-17(29)16(28)10-36-20/h3,5,7-9,11,16-17,20,34H,4,6,10,29H2,1-2H3,(H,32,35)/t11?,16-,17+,20-/m0/s1.

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

N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 3.72, 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,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73438301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).