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

C22H26FN5O3S — CID 138532389

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)c2ccn(C(C)C)n2)ccn1
InChIInChI=1S/C22H26FN5O3S/c1-13(2)17-11-16(23)12-18(15-6-8-24-19(10-15)31-5)21(17)25-22(29)27-32(30)20-7-9-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29)
InChIKeyAJDYYAJRMLKOPV-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.64
Rot. Bonds7

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

1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea (PubChem CID 138532389) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 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)sulfinylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea
PubChem CID138532389
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)c2ccn(C(C)C)n2)ccn1
InChIInChI=1S/C22H26FN5O3S/c1-13(2)17-11-16(23)12-18(15-6-8-24-19(10-15)31-5)21(17)25-22(29)27-32(30)20-7-9-28(26-20)14(3)4/h6-14H,1-5H3,(H2,25,27,29)
InChIKeyAJDYYAJRMLKOPV-UHFFFAOYSA-N
XLogP4.64
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)sulfinylurea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea (CID 138532389) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea.
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)sulfinylurea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)c2ccn(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)sulfinylurea?
The InChIKey is AJDYYAJRMLKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-13(2)17-11-16(23)12-18(15-6-8-24-19(10-15)31-5)21(17)25-22(29)27-32(30)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)sulfinylurea?
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea has a molecular weight of 459.55 g/mol, XLogP of 4.64, 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)sulfinylurea is sourced from PubChem (CID 138532389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).