(3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol

C9H11FIN3O — CID 146441104

IUPAC(3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCc1nc(I)cc(N2C[C@H](O)[C@@H](F)C2)n1
InChIInChI=1S/C9H11FIN3O/c1-5-12-8(11)2-9(13-5)14-3-6(10)7(15)4-14/h2,6-7,15H,3-4H2,1H3/t6-,7-/m0/s1
InChIKeyATPZAOUMPHFYKW-BQBZGAKWSA-N
MW323.11 g/mol
LogP0.91
Rot. Bonds1

About (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol

(3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 146441104) has the molecular formula C9H11FIN3O and a molecular weight of 323.11 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID146441104
Molecular FormulaC9H11FIN3O
Molecular Weight323.11 g/mol
Exact Mass322.99
IUPAC Name(3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCc1nc(I)cc(N2C[C@H](O)[C@@H](F)C2)n1
InChIInChI=1S/C9H11FIN3O/c1-5-12-8(11)2-9(13-5)14-3-6(10)7(15)4-14/h2,6-7,15H,3-4H2,1H3/t6-,7-/m0/s1
InChIKeyATPZAOUMPHFYKW-BQBZGAKWSA-N
XLogP0.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol (CID 146441104) is (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol is Cc1nc(I)cc(N2C[C@H](O)[C@@H](F)C2)n1.
What is the InChIKey of (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is ATPZAOUMPHFYKW-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H11FIN3O/c1-5-12-8(11)2-9(13-5)14-3-6(10)7(15)4-14/h2,6-7,15H,3-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol?
(3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 323.11 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-(6-iodo-2-methylpyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 146441104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).