1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

C22H26FN5O4S — CID 142529268

IUPAC1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCOc1cncc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)c1
InChIInChI=1S/C22H26FN5O4S/c1-13(2)18-9-16(23)10-19(15-8-17(32-5)12-24-11-15)21(18)25-22(29)27-33(30,31)20-6-7-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29)
InChIKeyMJLYMEQVQVOQLY-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.31
Rot. Bonds7

About 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 142529268) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
PubChem CID142529268
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCOc1cncc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)c1
InChIInChI=1S/C22H26FN5O4S/c1-13(2)18-9-16(23)10-19(15-8-17(32-5)12-24-11-15)21(18)25-22(29)27-33(30,31)20-6-7-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29)
InChIKeyMJLYMEQVQVOQLY-UHFFFAOYSA-N
XLogP4.31
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 142529268) is 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is COc1cncc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)c1.
What is the InChIKey of 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The InChIKey is MJLYMEQVQVOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-13(2)18-9-16(23)10-19(15-8-17(32-5)12-24-11-15)21(18)25-22(29)27-33(30,31)20-6-7-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29).
What are the key properties of 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 475.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(5-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 142529268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).