[3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

C27H22F4N4O2S2 — CID 67512978

IUPAC[3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESO=C(c1sc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1F)N1CC(N[C@@]2(C(=O)c3nccs3)CCNC2)C1
InChIInChI=1S/C27H22F4N4O2S2/c28-21-19-11-16(15-1-4-17(5-2-15)27(29,30)31)3-6-20(19)39-22(21)25(37)35-12-18(13-35)34-26(7-8-32-14-26)23(36)24-33-9-10-38-24/h1-6,9-11,18,32,34H,7-8,12-14H2/t26-/m0/s1
InChIKeyHXBZARLPEAZJIW-SANMLTNESA-N
MW574.63 g/mol
LogP5.21
Rot. Bonds6

About [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

[3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (PubChem CID 67512978) has the molecular formula C27H22F4N4O2S2 and a molecular weight of 574.63 g/mol. Its IUPAC name is [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
PubChem CID67512978
Molecular FormulaC27H22F4N4O2S2
Molecular Weight574.63 g/mol
Exact Mass574.11
IUPAC Name[3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESO=C(c1sc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1F)N1CC(N[C@@]2(C(=O)c3nccs3)CCNC2)C1
InChIInChI=1S/C27H22F4N4O2S2/c28-21-19-11-16(15-1-4-17(5-2-15)27(29,30)31)3-6-20(19)39-22(21)25(37)35-12-18(13-35)34-26(7-8-32-14-26)23(36)24-33-9-10-38-24/h1-6,9-11,18,32,34H,7-8,12-14H2/t26-/m0/s1
InChIKeyHXBZARLPEAZJIW-SANMLTNESA-N
XLogP5.21
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67518402
[(3S)-3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67287786
[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840728
[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260207
[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841200
1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
CID 56948078
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841152
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 160901490
[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone
CID 158413488
1,3-thiazol-2-yl-[4-(trifluoromethyl)phenyl]methanone
CID 10038071
phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67517513
N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 110696023

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The IUPAC name of [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (CID 67512978) is [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is O=C(c1sc2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1F)N1CC(N[C@@]2(C(=O)c3nccs3)CCNC2)C1.
What is the InChIKey of [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The InChIKey is HXBZARLPEAZJIW-SANMLTNESA-N. The full InChI is InChI=1S/C27H22F4N4O2S2/c28-21-19-11-16(15-1-4-17(5-2-15)27(29,30)31)3-6-20(19)39-22(21)25(37)35-12-18(13-35)34-26(7-8-32-14-26)23(36)24-33-9-10-38-24/h1-6,9-11,18,32,34H,7-8,12-14H2/t26-/m0/s1.
What are the key properties of [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
[3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone has a molecular weight of 574.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[4-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-[3-[[(3S)-3-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is sourced from PubChem (CID 67512978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).