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

C28H27F3N6O5S — CID 146432959

IUPAC1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)S(=O)(=O)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C28H27F3N6O5S/c1-3-19-14-36(43(40,41)25-10-17(28(29,30)31)7-8-24(25)42-19)13-16-5-4-6-18(9-16)37-26(22(12-32-37)27(38)39)21-11-20(21)23-15-35(2)34-33-23/h4-10,12,15,19-21H,3,11,13-14H2,1-2H3,(H,38,39)/t19-,20-,21-/m1/s1
InChIKeyDXUKVOSYMBXLBZ-NJDAHSKKSA-N
MW616.62 g/mol
LogP4.35
Rot. Bonds7

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

1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146432959) has the molecular formula C28H27F3N6O5S and a molecular weight of 616.62 g/mol. Its IUPAC name is 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID146432959
Molecular FormulaC28H27F3N6O5S
Molecular Weight616.62 g/mol
Exact Mass616.17
IUPAC Name1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)S(=O)(=O)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C28H27F3N6O5S/c1-3-19-14-36(43(40,41)25-10-17(28(29,30)31)7-8-24(25)42-19)13-16-5-4-6-18(9-16)37-26(22(12-32-37)27(38)39)21-11-20(21)23-15-35(2)34-33-23/h4-10,12,15,19-21H,3,11,13-14H2,1-2H3,(H,38,39)/t19-,20-,21-/m1/s1
InChIKeyDXUKVOSYMBXLBZ-NJDAHSKKSA-N
XLogP4.35
TPSA132.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146432959) is 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)S(=O)(=O)c2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is DXUKVOSYMBXLBZ-NJDAHSKKSA-N. The full InChI is InChI=1S/C28H27F3N6O5S/c1-3-19-14-36(43(40,41)25-10-17(28(29,30)31)7-8-24(25)42-19)13-16-5-4-6-18(9-16)37-26(22(12-32-37)27(38)39)21-11-20(21)23-15-35(2)34-33-23/h4-10,12,15,19-21H,3,11,13-14H2,1-2H3,(H,38,39)/t19-,20-,21-/m1/s1.
What are the key properties of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 616.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4R)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146432959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).