N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide

C21H19FIN3O4 — CID 176672720

About N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide

N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 176672720) has the molecular formula C21H19FIN3O4 and a molecular weight of 523.30 g/mol. Its IUPAC name is N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 176672720
• Molecular Formula: C21H19FIN3O4
• Molecular Weight: 523.30 g/mol
• Exact Mass: 523.04
• IUPAC Name: N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2ocnc2C(=O)NC2(CCc3cncc(F)c3)C[C@H]2O)cc1I
• InChI: InChI=1S/C21H19FIN3O4/c1-29-16-3-2-13(7-15(16)23)19-18(25-11-30-19)20(28)26-21(8-17(21)27)5-4-12-6-14(22)10-24-9-12/h2-3,6-7,9-11,17,27H,4-5,8H2,1H3,(H,26,28)/t17-,21?/m1/s1
• InChIKey: IZTSICQJOUHCIC-OQHSHRKDSA-N
• XLogP: 3.35
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.30
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide (CID 176672720) is N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2ocnc2C(=O)NC2(CCc3cncc(F)c3)C[C@H]2O)cc1I.

What is the InChIKey of N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?

The InChIKey is IZTSICQJOUHCIC-OQHSHRKDSA-N. The full InChI is InChI=1S/C21H19FIN3O4/c1-29-16-3-2-13(7-15(16)23)19-18(25-11-30-19)20(28)26-21(8-17(21)27)5-4-12-6-14(22)10-24-9-12/h2-3,6-7,9-11,17,27H,4-5,8H2,1H3,(H,26,28)/t17-,21?/m1/s1.

What are the key properties of N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?

N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 523.30 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-(5-fluoro-3-pyridinyl)ethyl]-2-hydroxycyclopropyl]-5-(3-iodo-4-methoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 176672720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).