1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea

C21H26FIN4O4S — CID 137380071

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C(C)I)C2)ccn1
InChIInChI=1S/C21H26FIN4O4S/c1-12(2)17-8-15(22)9-18(14-5-6-24-19(7-14)31-4)20(17)25-21(28)26-32(29,30)16-10-27(11-16)13(3)23/h5-9,12-13,16H,10-11H2,1-4H3,(H2,25,26,28)
InChIKeyFANXRJGIQWXAHC-UHFFFAOYSA-N
MW576.43 g/mol
LogP3.94
Rot. Bonds7

About 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea (PubChem CID 137380071) has the molecular formula C21H26FIN4O4S and a molecular weight of 576.43 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea
PubChem CID137380071
Molecular FormulaC21H26FIN4O4S
Molecular Weight576.43 g/mol
Exact Mass576.07
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C(C)I)C2)ccn1
InChIInChI=1S/C21H26FIN4O4S/c1-12(2)17-8-15(22)9-18(14-5-6-24-19(7-14)31-4)20(17)25-21(28)26-32(29,30)16-10-27(11-16)13(3)23/h5-9,12-13,16H,10-11H2,1-4H3,(H2,25,26,28)
InChIKeyFANXRJGIQWXAHC-UHFFFAOYSA-N
XLogP3.94
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea (CID 137380071) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C2CN(C(C)I)C2)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is FANXRJGIQWXAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FIN4O4S/c1-12(2)17-8-15(22)9-18(14-5-6-24-19(7-14)31-4)20(17)25-21(28)26-32(29,30)16-10-27(11-16)13(3)23/h5-9,12-13,16H,10-11H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 576.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[1-(1-iodoethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 137380071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).