1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea

C11H9F3N4O2S — CID 158418958

IUPAC1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea
SMILES[2H]c1c(F)ncc(CO)c1NC(=O)Nc1cc(C(F)F)ns1
InChIInChI=1S/C11H9F3N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)/i1D
InChIKeyCKYCAIAVJIFWPE-MICDWDOJSA-N
MW319.29 g/mol
LogP2.75
Rot. Bonds4

About 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea

1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea (PubChem CID 158418958) has the molecular formula C11H9F3N4O2S and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea
PubChem CID158418958
Molecular FormulaC11H9F3N4O2S
Molecular Weight319.29 g/mol
Exact Mass319.05
IUPAC Name1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea
SMILES[2H]c1c(F)ncc(CO)c1NC(=O)Nc1cc(C(F)F)ns1
InChIInChI=1S/C11H9F3N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)/i1D
InChIKeyCKYCAIAVJIFWPE-MICDWDOJSA-N
XLogP2.75
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
The IUPAC name of 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea (CID 158418958) is 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea.
What is the SMILES notation for 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
The canonical SMILES for 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea is [2H]c1c(F)ncc(CO)c1NC(=O)Nc1cc(C(F)F)ns1.
What is the InChIKey of 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
The InChIKey is CKYCAIAVJIFWPE-MICDWDOJSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)/i1D.
What are the key properties of 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea has a molecular weight of 319.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-deuterio-2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea is sourced from PubChem (CID 158418958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).