[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone

C28H27ClFN3OS — CID 166084163

IUPAC[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(c5cncc(F)c5)C4)C3)C2)cc1
InChIInChI=1S/C28H27ClFN3OS/c1-35-26-9-23(29)6-7-25(26)19-4-2-18(3-5-19)22-14-32(15-22)27(34)33-16-28(17-33)10-21(11-28)20-8-24(30)13-31-12-20/h2-9,12-13,21-22H,10-11,14-17H2,1H3
InChIKeyURJOVHSXRNZAMH-UHFFFAOYSA-N
MW508.06 g/mol
LogP6.66
Rot. Bonds4

About [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084163) has the molecular formula C28H27ClFN3OS and a molecular weight of 508.06 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084163
Molecular FormulaC28H27ClFN3OS
Molecular Weight508.06 g/mol
Exact Mass507.15
IUPAC Name[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(c5cncc(F)c5)C4)C3)C2)cc1
InChIInChI=1S/C28H27ClFN3OS/c1-35-26-9-23(29)6-7-25(26)19-4-2-18(3-5-19)22-14-32(15-22)27(34)33-16-28(17-33)10-21(11-28)20-8-24(30)13-31-12-20/h2-9,12-13,21-22H,10-11,14-17H2,1H3
InChIKeyURJOVHSXRNZAMH-UHFFFAOYSA-N
XLogP6.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 175975147
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 175975065
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
CID 170636496
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone
CID 57489479
4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide
CID 170565904
4-chloro-2-(5-fluoro-3-pyridinyl)aniline
CID 81275393
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-N-methyl-2-azaspiro[3.3]heptane-2-carboxamide
CID 155419765
3-(4-chlorophenyl)azetidine-1-carboxamide
CID 20744165
1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764230

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084163) is [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone is CSc1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(c5cncc(F)c5)C4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is URJOVHSXRNZAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3OS/c1-35-26-9-23(29)6-7-25(26)19-4-2-18(3-5-19)22-14-32(15-22)27(34)33-16-28(17-33)10-21(11-28)20-8-24(30)13-31-12-20/h2-9,12-13,21-22H,10-11,14-17H2,1H3.
What are the key properties of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 508.06 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).