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

C28H27F3N6O5S — CID 135124913

IUPAC1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
SMILESCC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(CC(F)(F)F)nn3)c2)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H27F3N6O5S/c1-2-19-14-36(43(40,41)25-9-4-3-8-24(25)42-19)13-17-6-5-7-18(10-17)37-26(22(12-32-37)27(38)39)21-11-20(21)23-15-35(34-33-23)16-28(29,30)31/h3-10,12,15,19-21H,2,11,13-14,16H2,1H3,(H,38,39)/t19-,20-,21-/m1/s1
InChIKeyULRRZQPWGFYFMO-NJDAHSKKSA-N
MW616.62 g/mol
LogP4.36
Rot. Bonds8

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

1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 135124913) 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-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID135124913
Molecular FormulaC28H27F3N6O5S
Molecular Weight616.62 g/mol
Exact Mass616.17
IUPAC Name1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
SMILESCC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(CC(F)(F)F)nn3)c2)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C28H27F3N6O5S/c1-2-19-14-36(43(40,41)25-9-4-3-8-24(25)42-19)13-17-6-5-7-18(10-17)37-26(22(12-32-37)27(38)39)21-11-20(21)23-15-35(34-33-23)16-28(29,30)31/h3-10,12,15,19-21H,2,11,13-14,16H2,1H3,(H,38,39)/t19-,20-,21-/m1/s1
InChIKeyULRRZQPWGFYFMO-NJDAHSKKSA-N
XLogP4.36
TPSA132.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-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-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid (CID 135124913) is 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid is CC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(CC(F)(F)F)nn3)c2)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is ULRRZQPWGFYFMO-NJDAHSKKSA-N. The full InChI is InChI=1S/C28H27F3N6O5S/c1-2-19-14-36(43(40,41)25-9-4-3-8-24(25)42-19)13-17-6-5-7-18(10-17)37-26(22(12-32-37)27(38)39)21-11-20(21)23-15-35(34-33-23)16-28(29,30)31/h3-10,12,15,19-21H,2,11,13-14,16H2,1H3,(H,38,39)/t19-,20-,21-/m1/s1.
What are the key properties of 1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 616.62 g/mol, XLogP of 4.36, 8 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-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135124913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).