3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C23H26F2N6O5 — CID 162561192

IUPAC3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
SMILES[H]/N=C(\C=C/NC(F)F)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)COC)c1
InChIInChI=1S/C23H26F2N6O5/c1-14(13-34-2)35-16-8-15(21(32)30-19(26)4-5-27-23(24)25)9-17(10-16)36-20-12-28-18(11-29-20)22(33)31-6-3-7-31/h4-5,8-12,14,23,27H,3,6-7,13H2,1-2H3,(H2,26,30,32)/b5-4-/t14-/m0/s1
InChIKeyKFXRXXXWSIERPJ-WSNITJDQSA-N
MW504.49 g/mol
LogP2.56
Rot. Bonds11

About 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 162561192) has the molecular formula C23H26F2N6O5 and a molecular weight of 504.49 g/mol. Its IUPAC name is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
PubChem CID162561192
Molecular FormulaC23H26F2N6O5
Molecular Weight504.49 g/mol
Exact Mass504.19
IUPAC Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
SMILES[H]/N=C(\C=C/NC(F)F)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)COC)c1
InChIInChI=1S/C23H26F2N6O5/c1-14(13-34-2)35-16-8-15(21(32)30-19(26)4-5-27-23(24)25)9-17(10-16)36-20-12-28-18(11-29-20)22(33)31-6-3-7-31/h4-5,8-12,14,23,27H,3,6-7,13H2,1-2H3,(H2,26,30,32)/b5-4-/t14-/m0/s1
InChIKeyKFXRXXXWSIERPJ-WSNITJDQSA-N
XLogP2.56
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 162561192) is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.
What is the SMILES notation for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The canonical SMILES for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is [H]/N=C(\C=C/NC(F)F)NC(=O)c1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(O[C@@H](C)COC)c1.
What is the InChIKey of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The InChIKey is KFXRXXXWSIERPJ-WSNITJDQSA-N. The full InChI is InChI=1S/C23H26F2N6O5/c1-14(13-34-2)35-16-8-15(21(32)30-19(26)4-5-27-23(24)25)9-17(10-16)36-20-12-28-18(11-29-20)22(33)31-6-3-7-31/h4-5,8-12,14,23,27H,3,6-7,13H2,1-2H3,(H2,26,30,32)/b5-4-/t14-/m0/s1.
What are the key properties of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 504.49 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 162561192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).