N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide

C20H19F3N4O5 — CID 163890462

About N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide

N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide (PubChem CID 163890462) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide
• PubChem CID: 163890462
• Molecular Formula: C20H19F3N4O5
• Molecular Weight: 452.39 g/mol
• Exact Mass: 452.13
• IUPAC Name: N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide
• SMILES: C=COc1ccc(C(=O)Nc2cc(F)c(F)c([C@@](CF)(NC(N)=O)O[C@H]3C[C@H]3O)c2)nc1
• InChI: InChI=1S/C20H19F3N4O5/c1-2-31-11-3-4-14(25-8-11)18(29)26-10-5-12(17(23)13(22)6-10)20(9-21,27-19(24)30)32-16-7-15(16)28/h2-6,8,15-16,28H,1,7,9H2,(H,26,29)(H3,24,27,30)/t15-,16+,20+/m1/s1
• InChIKey: QBBRRLZUGSRXNI-GUXCAODWSA-N
• XLogP: 2.07
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.39
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide (CID 163890462) is N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide is C=COc1ccc(C(=O)Nc2cc(F)c(F)c([C@@](CF)(NC(N)=O)O[C@H]3C[C@H]3O)c2)nc1.

What is the InChIKey of N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide?

The InChIKey is QBBRRLZUGSRXNI-GUXCAODWSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c1-2-31-11-3-4-14(25-8-11)18(29)26-10-5-12(17(23)13(22)6-10)20(9-21,27-19(24)30)32-16-7-15(16)28/h2-6,8,15-16,28H,1,7,9H2,(H,26,29)(H3,24,27,30)/t15-,16+,20+/m1/s1.

What are the key properties of N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide?

N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide is sourced from PubChem (CID 163890462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).