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

C21H27FN4O4S — CID 137380069

IUPAC1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILESCCN1CC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)C1
InChIInChI=1S/C21H27FN4O4S/c1-5-26-11-16(12-26)31(28,29)25-21(27)24-20-17(13(2)3)9-15(22)10-18(20)14-6-7-23-19(8-14)30-4/h6-10,13,16H,5,11-12H2,1-4H3,(H2,24,25,27)
InChIKeyYZFOPTINMRZDIL-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.18
Rot. Bonds7

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

1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (PubChem CID 137380069) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
PubChem CID137380069
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
SMILESCCN1CC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)C1
InChIInChI=1S/C21H27FN4O4S/c1-5-26-11-16(12-26)31(28,29)25-21(27)24-20-17(13(2)3)9-15(22)10-18(20)14-6-7-23-19(8-14)30-4/h6-10,13,16H,5,11-12H2,1-4H3,(H2,24,25,27)
InChIKeyYZFOPTINMRZDIL-UHFFFAOYSA-N
XLogP3.18
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (CID 137380069) is 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is CCN1CC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)C1.
What is the InChIKey of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
The InChIKey is YZFOPTINMRZDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c1-5-26-11-16(12-26)31(28,29)25-21(27)24-20-17(13(2)3)9-15(22)10-18(20)14-6-7-23-19(8-14)30-4/h6-10,13,16H,5,11-12H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea has a molecular weight of 450.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 137380069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).