1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea

C21H25FN6O2S — CID 138532359

IUPAC1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2cccnc2)cc(F)cc1C(C)C)c1ccn(C(C)C)n1
InChIInChI=1S/C21H25FN6O2S/c1-13(2)17-10-16(22)11-18(15-6-5-8-24-12-15)20(17)25-21(29)27-31(23,30)19-7-9-28(26-19)14(3)4/h5-14H,1-4H3,(H3,23,25,27,29,30)
InChIKeyLQDJALHVJDCPRJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.93
Rot. Bonds6

About 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea

1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (PubChem CID 138532359) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
PubChem CID138532359
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2cccnc2)cc(F)cc1C(C)C)c1ccn(C(C)C)n1
InChIInChI=1S/C21H25FN6O2S/c1-13(2)17-10-16(22)11-18(15-6-5-8-24-12-15)20(17)25-21(29)27-31(23,30)19-7-9-28(26-19)14(3)4/h5-14H,1-4H3,(H3,23,25,27,29,30)
InChIKeyLQDJALHVJDCPRJ-UHFFFAOYSA-N
XLogP4.93
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
The IUPAC name of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (CID 138532359) is 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.
What is the SMILES notation for 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
The canonical SMILES for 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2cccnc2)cc(F)cc1C(C)C)c1ccn(C(C)C)n1.
What is the InChIKey of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
The InChIKey is LQDJALHVJDCPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-13(2)17-10-16(22)11-18(15-6-5-8-24-12-15)20(17)25-21(29)27-31(23,30)19-7-9-28(26-19)14(3)4/h5-14H,1-4H3,(H3,23,25,27,29,30).
What are the key properties of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea has a molecular weight of 444.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is sourced from PubChem (CID 138532359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).