methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate

C14H13FIN3O2 — CID 70995110

IUPACmethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C14H13FIN3O2/c1-21-14(20)10-4-3-9(7-17)18-13(10)19-12-5-2-8(16)6-11(12)15/h2-6H,7,17H2,1H3,(H,18,19)
InChIKeyAPHPBUKYHLRQFU-UHFFFAOYSA-N
MW401.18 g/mol
LogP2.81
Rot. Bonds4

About methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate

methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate (PubChem CID 70995110) has the molecular formula C14H13FIN3O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
PubChem CID70995110
Molecular FormulaC14H13FIN3O2
Molecular Weight401.18 g/mol
Exact Mass401.00
IUPAC Namemethyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN)nc1Nc1ccc(I)cc1F
InChIInChI=1S/C14H13FIN3O2/c1-21-14(20)10-4-3-9(7-17)18-13(10)19-12-5-2-8(16)6-11(12)15/h2-6H,7,17H2,1H3,(H,18,19)
InChIKeyAPHPBUKYHLRQFU-UHFFFAOYSA-N
XLogP2.81
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate (CID 70995110) is methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate is COC(=O)c1ccc(CN)nc1Nc1ccc(I)cc1F.
What is the InChIKey of methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
The InChIKey is APHPBUKYHLRQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FIN3O2/c1-21-14(20)10-4-3-9(7-17)18-13(10)19-12-5-2-8(16)6-11(12)15/h2-6H,7,17H2,1H3,(H,18,19).
What are the key properties of methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate?
methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate has a molecular weight of 401.18 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(aminomethyl)-2-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate is sourced from PubChem (CID 70995110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).