1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea

C21H23ClF2N4O3 — CID 167456656

IUPAC1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea
SMILESCC(=O)N1CC(N(C(=O)Nc2ncc(Cl)cc2OC(F)F)c2ccccc2C(C)C)C1
InChIInChI=1S/C21H23ClF2N4O3/c1-12(2)16-6-4-5-7-17(16)28(15-10-27(11-15)13(3)29)21(30)26-19-18(31-20(23)24)8-14(22)9-25-19/h4-9,12,15,20H,10-11H2,1-3H3,(H,25,26,30)
InChIKeyIABFKNYMAVUWCL-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.73
Rot. Bonds6

About 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea

1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea (PubChem CID 167456656) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea
PubChem CID167456656
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC Name1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea
SMILESCC(=O)N1CC(N(C(=O)Nc2ncc(Cl)cc2OC(F)F)c2ccccc2C(C)C)C1
InChIInChI=1S/C21H23ClF2N4O3/c1-12(2)16-6-4-5-7-17(16)28(15-10-27(11-15)13(3)29)21(30)26-19-18(31-20(23)24)8-14(22)9-25-19/h4-9,12,15,20H,10-11H2,1-3H3,(H,25,26,30)
InChIKeyIABFKNYMAVUWCL-UHFFFAOYSA-N
XLogP4.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(3-bromo-5-chloro-2-pyridinyl)-1-(2-propan-2-ylphenyl)urea
CID 167457117
1-(1-acetylazetidin-3-yl)-3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167457101
1-(1-acetylpiperidin-4-yl)-3-[5-bromo-3-(difluoromethoxy)-2-pyridinyl]-1-(3-propan-2-yl-2-pyridinyl)urea;ethane
CID 167456953
methyl 2-[[(1-acetylpiperidin-4-yl)-(2-propan-2-ylphenyl)carbamoyl]amino]-5-bromopyridine-3-carboxylate
CID 167456887
3-[4-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[1-(3-methyloxetan-3-yl)piperidin-4-yl]-1-(2-propan-2-ylphenyl)urea;methane
CID 167456973
1-(1-acetylpiperidin-4-yl)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-6-methyl-3-pyridinyl]-1-(2-propan-2-ylphenyl)urea
CID 167456857
N-[3-[N-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-2-propan-2-ylanilino]cyclobutyl]acetamide
CID 167456914
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylsulfonylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
CID 171569522
acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea
CID 167457250
3-(6-chloro-4-methoxy-3-pyridinyl)-1-(1-cyclobutylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)urea
CID 167456753
3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
CID 167457161
3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(4-methylsulfonylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
CID 167457190

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea (CID 167456656) is 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea is CC(=O)N1CC(N(C(=O)Nc2ncc(Cl)cc2OC(F)F)c2ccccc2C(C)C)C1.
What is the InChIKey of 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
The InChIKey is IABFKNYMAVUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-12(2)16-6-4-5-7-17(16)28(15-10-27(11-15)13(3)29)21(30)26-19-18(31-20(23)24)8-14(22)9-25-19/h4-9,12,15,20H,10-11H2,1-3H3,(H,25,26,30).
What are the key properties of 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea?
1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea has a molecular weight of 452.89 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylazetidin-3-yl)-3-[5-chloro-3-(difluoromethoxy)-2-pyridinyl]-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167456656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).