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

C22H27FN6O3S — CID 138532399

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C)c1ccn(C(C)C)n1
InChIInChI=1S/C22H27FN6O3S/c1-13(2)17-11-16(23)12-18(15-6-8-25-19(10-15)32-5)21(17)26-22(30)28-33(24,31)20-7-9-29(27-20)14(3)4/h6-14H,1-5H3,(H3,24,26,28,30,31)
InChIKeyJLEIJLCRCLMYFB-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.94
Rot. Bonds7

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

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (PubChem CID 138532399) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
PubChem CID138532399
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C)c1ccn(C(C)C)n1
InChIInChI=1S/C22H27FN6O3S/c1-13(2)17-11-16(23)12-18(15-6-8-25-19(10-15)32-5)21(17)26-22(30)28-33(24,31)20-7-9-29(27-20)14(3)4/h6-14H,1-5H3,(H3,24,26,28,30,31)
InChIKeyJLEIJLCRCLMYFB-UHFFFAOYSA-N
XLogP4.94
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea (CID 138532399) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C)c1ccn(C(C)C)n1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
The InChIKey is JLEIJLCRCLMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c1-13(2)17-11-16(23)12-18(15-6-8-25-19(10-15)32-5)21(17)26-22(30)28-33(24,31)20-7-9-29(27-20)14(3)4/h6-14H,1-5H3,(H3,24,26,28,30,31).
What are the key properties of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea has a molecular weight of 474.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea is sourced from PubChem (CID 138532399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).