1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C29H29F3N6O4S — CID 146432942

IUPAC1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N([C@@H](C)c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1
InChIInChI=1S/C29H29F3N6O4S/c1-16-9-19-7-8-20(29(30,31)32)11-26(19)43(41,42)37(14-16)17(2)18-5-4-6-21(10-18)38-27(24(13-33-38)28(39)40)23-12-22(23)25-15-36(3)35-34-25/h4-8,10-11,13,15-17,22-23H,9,12,14H2,1-3H3,(H,39,40)/t16-,17-,22+,23+/m0/s1
InChIKeyAREPUOSUEBBYEB-ZCVTWQBDSA-N
MW614.65 g/mol
LogP4.93
Rot. Bonds6

About 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146432942) has the molecular formula C29H29F3N6O4S and a molecular weight of 614.65 g/mol. Its IUPAC name is 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID146432942
Molecular FormulaC29H29F3N6O4S
Molecular Weight614.65 g/mol
Exact Mass614.19
IUPAC Name1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESC[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N([C@@H](C)c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1
InChIInChI=1S/C29H29F3N6O4S/c1-16-9-19-7-8-20(29(30,31)32)11-26(19)43(41,42)37(14-16)17(2)18-5-4-6-21(10-18)38-27(24(13-33-38)28(39)40)23-12-22(23)25-15-36(3)35-34-25/h4-8,10-11,13,15-17,22-23H,9,12,14H2,1-3H3,(H,39,40)/t16-,17-,22+,23+/m0/s1
InChIKeyAREPUOSUEBBYEB-ZCVTWQBDSA-N
XLogP4.93
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 146432958
1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422547
1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422548
1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422557
1-[2-methyl-5-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
CID 146307564
1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
CID 135124512
methyl 1-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate
CID 146307568
1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422551
1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754201
1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-methylphenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754577
1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754790
1-[3-[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 139351731

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146432942) is 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is C[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N([C@@H](C)c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1.
What is the InChIKey of 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is AREPUOSUEBBYEB-ZCVTWQBDSA-N. The full InChI is InChI=1S/C29H29F3N6O4S/c1-16-9-19-7-8-20(29(30,31)32)11-26(19)43(41,42)37(14-16)17(2)18-5-4-6-21(10-18)38-27(24(13-33-38)28(39)40)23-12-22(23)25-15-36(3)35-34-25/h4-8,10-11,13,15-17,22-23H,9,12,14H2,1-3H3,(H,39,40)/t16-,17-,22+,23+/m0/s1.
What are the key properties of 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 614.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146432942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).