5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide

C27H28FN3O4S — CID 118111060

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccccn3)C2)cc1F
InChIInChI=1S/C27H28FN3O4S/c1-36(33,34)30-27(32)22-13-21(19-10-11-19)25(14-23(22)28)35-17-18-15-31(16-18)26(20-7-3-2-4-8-20)24-9-5-6-12-29-24/h2-9,12-14,18-19,26H,10-11,15-17H2,1H3,(H,30,32)/t26-/m0/s1
InChIKeyUTAOYMGDFRTJNO-SANMLTNESA-N
MW509.60 g/mol
LogP3.89
Rot. Bonds9

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide (PubChem CID 118111060) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide
PubChem CID118111060
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccccn3)C2)cc1F
InChIInChI=1S/C27H28FN3O4S/c1-36(33,34)30-27(32)22-13-21(19-10-11-19)25(14-23(22)28)35-17-18-15-31(16-18)26(20-7-3-2-4-8-20)24-9-5-6-12-29-24/h2-9,12-14,18-19,26H,10-11,15-17H2,1H3,(H,30,32)/t26-/m0/s1
InChIKeyUTAOYMGDFRTJNO-SANMLTNESA-N
XLogP3.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide;molecular hydrogen
CID 144850521
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
5-cyclopropyl-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen
CID 144850412
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
4-(azetidin-3-ylmethoxy)-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;1-methylsulfonyl-4-(1-phenylpropyl)benzene;molecular hydrogen
CID 144850623
4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118111189

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide (CID 118111060) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccccn3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide?
The InChIKey is UTAOYMGDFRTJNO-SANMLTNESA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-36(33,34)30-27(32)22-13-21(19-10-11-19)25(14-23(22)28)35-17-18-15-31(16-18)26(20-7-3-2-4-8-20)24-9-5-6-12-29-24/h2-9,12-14,18-19,26H,10-11,15-17H2,1H3,(H,30,32)/t26-/m0/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide has a molecular weight of 509.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide is sourced from PubChem (CID 118111060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).