methyl 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-carboxylate

C29H29F3N6O5S — CID 135135725

IUPACmethyl 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-carboxylate
SMILESCC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)OC)c3[C@@H]3C[C@H]3c3cn(CC(F)(F)F)nn3)c2)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C29H29F3N6O5S/c1-3-20-15-37(44(40,41)26-10-5-4-9-25(26)43-20)14-18-7-6-8-19(11-18)38-27(23(13-33-38)28(39)42-2)22-12-21(22)24-16-36(35-34-24)17-29(30,31)32/h4-11,13,16,20-22H,3,12,14-15,17H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyQZFMSUQPKHNPCU-YPAWHYETSA-N
MW630.65 g/mol
LogP4.45
Rot. Bonds8

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 135135725) has the molecular formula C29H29F3N6O5S and a molecular weight of 630.65 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID135135725
Molecular FormulaC29H29F3N6O5S
Molecular Weight630.65 g/mol
Exact Mass630.19
IUPAC Namemethyl 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-carboxylate
SMILESCC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)OC)c3[C@@H]3C[C@H]3c3cn(CC(F)(F)F)nn3)c2)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C29H29F3N6O5S/c1-3-20-15-37(44(40,41)26-10-5-4-9-25(26)43-20)14-18-7-6-8-19(11-18)38-27(23(13-33-38)28(39)42-2)22-12-21(22)24-16-36(35-34-24)17-29(30,31)32/h4-11,13,16,20-22H,3,12,14-15,17H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyQZFMSUQPKHNPCU-YPAWHYETSA-N
XLogP4.45
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 135135725) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is CC[C@@H]1CN(Cc2cccc(-n3ncc(C(=O)OC)c3[C@@H]3C[C@H]3c3cn(CC(F)(F)F)nn3)c2)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is QZFMSUQPKHNPCU-YPAWHYETSA-N. The full InChI is InChI=1S/C29H29F3N6O5S/c1-3-20-15-37(44(40,41)26-10-5-4-9-25(26)43-20)14-18-7-6-8-19(11-18)38-27(23(13-33-38)28(39)42-2)22-12-21(22)24-16-36(35-34-24)17-29(30,31)32/h4-11,13,16,20-22H,3,12,14-15,17H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 630.65 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 135135725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).