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

C27H27FN6O5S — CID 135135833

IUPAC1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(CN3CC(C)(C)Oc4ccc(F)cc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H27FN6O5S/c1-27(2)15-33(40(37,38)24-10-17(28)7-8-23(24)39-27)13-16-5-4-6-18(9-16)34-25(21(12-29-34)26(35)36)20-11-19(20)22-14-32(3)31-30-22/h4-10,12,14,19-20H,11,13,15H2,1-3H3,(H,35,36)/t19-,20-/m1/s1
InChIKeyPPZFGGCBCDRARP-WOJBJXKFSA-N
MW566.62 g/mol
LogP3.47
Rot. Bonds6

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

1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 135135833) has the molecular formula C27H27FN6O5S and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-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-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID135135833
Molecular FormulaC27H27FN6O5S
Molecular Weight566.62 g/mol
Exact Mass566.17
IUPAC Name1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(CN3CC(C)(C)Oc4ccc(F)cc4S3(=O)=O)c2)nn1
InChIInChI=1S/C27H27FN6O5S/c1-27(2)15-33(40(37,38)24-10-17(28)7-8-23(24)39-27)13-16-5-4-6-18(9-16)34-25(21(12-29-34)26(35)36)20-11-19(20)22-14-32(3)31-30-22/h4-10,12,14,19-20H,11,13,15H2,1-3H3,(H,35,36)/t19-,20-/m1/s1
InChIKeyPPZFGGCBCDRARP-WOJBJXKFSA-N
XLogP3.47
TPSA132.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-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-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 135135833) is 1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-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-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-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-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(CN3CC(C)(C)Oc4ccc(F)cc4S3(=O)=O)c2)nn1.
What is the InChIKey of 1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is PPZFGGCBCDRARP-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H27FN6O5S/c1-27(2)15-33(40(37,38)24-10-17(28)7-8-23(24)39-27)13-16-5-4-6-18(9-16)34-25(21(12-29-34)26(35)36)20-11-19(20)22-14-32(3)31-30-22/h4-10,12,14,19-20H,11,13,15H2,1-3H3,(H,35,36)/t19-,20-/m1/s1.
What are the key properties of 1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-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 566.62 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(8-fluoro-4,4-dimethyl-1,1-dioxo-3H-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 135135833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).