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

C22H26FN5O2S — CID 138532531

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NSc2ccn(C(C)C)n2)ccn1
InChIInChI=1S/C22H26FN5O2S/c1-13(2)17-11-16(23)12-18(15-6-8-24-19(10-15)30-5)21(17)25-22(29)27-31-20-7-9-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29)
InChIKeyRXNBEDFWTYTEJZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.63
Rot. Bonds7

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

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea (PubChem CID 138532531) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 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)sulfanylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea
PubChem CID138532531
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NSc2ccn(C(C)C)n2)ccn1
InChIInChI=1S/C22H26FN5O2S/c1-13(2)17-11-16(23)12-18(15-6-8-24-19(10-15)30-5)21(17)25-22(29)27-31-20-7-9-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29)
InChIKeyRXNBEDFWTYTEJZ-UHFFFAOYSA-N
XLogP5.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)sulfanylurea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea (CID 138532531) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea.
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)sulfanylurea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NSc2ccn(C(C)C)n2)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea?
The InChIKey is RXNBEDFWTYTEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-13(2)17-11-16(23)12-18(15-6-8-24-19(10-15)30-5)21(17)25-22(29)27-31-20-7-9-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29).
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)sulfanylurea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfanylurea has a molecular weight of 443.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)sulfanylurea is sourced from PubChem (CID 138532531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).