[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone

C20H20F2IN3O2 — CID 58222297

IUPAC[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccnc(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCN2)C1
InChIInChI=1S/C20H20F2IN3O2/c21-16-9-13(23)4-3-12(16)8-15-14(5-7-25-18(15)22)19(27)26-10-20(28,11-26)17-2-1-6-24-17/h3-5,7,9,17,24,28H,1-2,6,8,10-11H2/t17-/m0/s1
InChIKeyDWUAXKTWXCIKQB-KRWDZBQOSA-N
MW499.30 g/mol
LogP2.49
Rot. Bonds4

About [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone

[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone (PubChem CID 58222297) has the molecular formula C20H20F2IN3O2 and a molecular weight of 499.30 g/mol. Its IUPAC name is [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
PubChem CID58222297
Molecular FormulaC20H20F2IN3O2
Molecular Weight499.30 g/mol
Exact Mass499.06
IUPAC Name[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccnc(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCN2)C1
InChIInChI=1S/C20H20F2IN3O2/c21-16-9-13(23)4-3-12(16)8-15-14(5-7-25-18(15)22)19(27)26-10-20(28,11-26)17-2-1-6-24-17/h3-5,7,9,17,24,28H,1-2,6,8,10-11H2/t17-/m0/s1
InChIKeyDWUAXKTWXCIKQB-KRWDZBQOSA-N
XLogP2.49
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
CID 58222142
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 58222307
4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one
CID 58222213
[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
CID 166640206
[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 129230479
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 69102499
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone
CID 159680846
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 58222294
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[2-methyl-1-(propan-2-ylamino)propan-2-yl]azetidin-1-yl]methanone
CID 58483562
[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222195

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone (CID 58222297) is [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone is O=C(c1ccnc(F)c1Cc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCN2)C1.
What is the InChIKey of [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is DWUAXKTWXCIKQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F2IN3O2/c21-16-9-13(23)4-3-12(16)8-15-14(5-7-25-18(15)22)19(27)26-10-20(28,11-26)17-2-1-6-24-17/h3-5,7,9,17,24,28H,1-2,6,8,10-11H2/t17-/m0/s1.
What are the key properties of [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 499.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 58222297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).