1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea

C22H24FN3O3 — CID 146967670

IUPAC1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
SMILESCOc1ccc([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
InChIInChI=1S/C22H24FN3O3/c1-13-4-3-5-19(24-13)22(10-11-22)26-21(28)25-20-16(8-9-18(20)27)15-7-6-14(29-2)12-17(15)23/h3-7,12,16,20H,8-11H2,1-2H3,(H2,25,26,28)/t16-,20-/m0/s1
InChIKeyALVAMFNXIJXNBL-JXFKEZNVSA-N
MW397.45 g/mol
LogP3.34
Rot. Bonds5

About 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea

1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (PubChem CID 146967670) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
PubChem CID146967670
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
SMILESCOc1ccc([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
InChIInChI=1S/C22H24FN3O3/c1-13-4-3-5-19(24-13)22(10-11-22)26-21(28)25-20-16(8-9-18(20)27)15-7-6-14(29-2)12-17(15)23/h3-7,12,16,20H,8-11H2,1-2H3,(H2,25,26,28)/t16-,20-/m0/s1
InChIKeyALVAMFNXIJXNBL-JXFKEZNVSA-N
XLogP3.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
The IUPAC name of 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (CID 146967670) is 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is COc1ccc([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1.
What is the InChIKey of 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
The InChIKey is ALVAMFNXIJXNBL-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13-4-3-5-19(24-13)22(10-11-22)26-21(28)25-20-16(8-9-18(20)27)15-7-6-14(29-2)12-17(15)23/h3-7,12,16,20H,8-11H2,1-2H3,(H2,25,26,28)/t16-,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea has a molecular weight of 397.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is sourced from PubChem (CID 146967670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).