1-[3-[[(4R)-4-butyl-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

C30H31F3N6O5S — CID 146433028

IUPAC1-[3-[[(4R)-4-butyl-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
SMILESCCCC[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/C30H31F3N6O5S/c1-3-4-8-21-16-38(45(42,43)27-12-19(30(31,32)33)9-10-26(27)44-21)15-18-6-5-7-20(11-18)39-28(24(14-34-39)29(40)41)23-13-22(23)25-17-37(2)36-35-25/h5-7,9-12,14,17,21-23H,3-4,8,13,15-16H2,1-2H3,(H,40,41)/t21-,22-,23-/m1/s1
InChIKeyQNRMNJHBMXTFBB-DNVJHFABSA-N
MW644.68 g/mol
LogP5.13
Rot. Bonds9

About 1-[3-[[(4R)-4-butyl-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-butyl-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 146433028) has the molecular formula C30H31F3N6O5S and a molecular weight of 644.68 g/mol. Its IUPAC name is 1-[3-[[(4R)-4-butyl-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-butyl-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 CID146433028
Molecular FormulaC30H31F3N6O5S
Molecular Weight644.68 g/mol
Exact Mass644.20
IUPAC Name1-[3-[[(4R)-4-butyl-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
SMILESCCCC[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/C30H31F3N6O5S/c1-3-4-8-21-16-38(45(42,43)27-12-19(30(31,32)33)9-10-26(27)44-21)15-18-6-5-7-20(11-18)39-28(24(14-34-39)29(40)41)23-13-22(23)25-17-37(2)36-35-25/h5-7,9-12,14,17,21-23H,3-4,8,13,15-16H2,1-2H3,(H,40,41)/t21-,22-,23-/m1/s1
InChIKeyQNRMNJHBMXTFBB-DNVJHFABSA-N
XLogP5.13
TPSA132.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[(4R)-4-butyl-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-butyl-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-butyl-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 146433028) is 1-[3-[[(4R)-4-butyl-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-butyl-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-butyl-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 CCCC[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-butyl-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 QNRMNJHBMXTFBB-DNVJHFABSA-N. The full InChI is InChI=1S/C30H31F3N6O5S/c1-3-4-8-21-16-38(45(42,43)27-12-19(30(31,32)33)9-10-26(27)44-21)15-18-6-5-7-20(11-18)39-28(24(14-34-39)29(40)41)23-13-22(23)25-17-37(2)36-35-25/h5-7,9-12,14,17,21-23H,3-4,8,13,15-16H2,1-2H3,(H,40,41)/t21-,22-,23-/m1/s1.
What are the key properties of 1-[3-[[(4R)-4-butyl-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-butyl-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 644.68 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4R)-4-butyl-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 146433028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).