2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide

C18H18FIN6O2 — CID 149091650

IUPAC2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide
SMILESC[C@@H](Oc1cc(I)cnc1N)c1cc(F)ccc1C(=O)N(C)Cc1cn[nH]n1
InChIInChI=1S/C18H18FIN6O2/c1-10(28-16-6-12(20)7-22-17(16)21)15-5-11(19)3-4-14(15)18(27)26(2)9-13-8-23-25-24-13/h3-8,10H,9H2,1-2H3,(H2,21,22)(H,23,24,25)/t10-/m1/s1
InChIKeyQSMQFJRQBARNOO-SNVBAGLBSA-N
MW496.28 g/mol
LogP2.94
Rot. Bonds6

About 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide

2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide (PubChem CID 149091650) has the molecular formula C18H18FIN6O2 and a molecular weight of 496.28 g/mol. Its IUPAC name is 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide
PubChem CID149091650
Molecular FormulaC18H18FIN6O2
Molecular Weight496.28 g/mol
Exact Mass496.05
IUPAC Name2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide
SMILESC[C@@H](Oc1cc(I)cnc1N)c1cc(F)ccc1C(=O)N(C)Cc1cn[nH]n1
InChIInChI=1S/C18H18FIN6O2/c1-10(28-16-6-12(20)7-22-17(16)21)15-5-11(19)3-4-14(15)18(27)26(2)9-13-8-23-25-24-13/h3-8,10H,9H2,1-2H3,(H2,21,22)(H,23,24,25)/t10-/m1/s1
InChIKeyQSMQFJRQBARNOO-SNVBAGLBSA-N
XLogP2.94
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide?
The IUPAC name of 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide (CID 149091650) is 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide.
What is the SMILES notation for 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide?
The canonical SMILES for 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide is C[C@@H](Oc1cc(I)cnc1N)c1cc(F)ccc1C(=O)N(C)Cc1cn[nH]n1.
What is the InChIKey of 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide?
The InChIKey is QSMQFJRQBARNOO-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18FIN6O2/c1-10(28-16-6-12(20)7-22-17(16)21)15-5-11(19)3-4-14(15)18(27)26(2)9-13-8-23-25-24-13/h3-8,10H,9H2,1-2H3,(H2,21,22)(H,23,24,25)/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide?
2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide has a molecular weight of 496.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide is sourced from PubChem (CID 149091650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).