1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C27H29FN6O5S — CID 146422566

About 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 146422566) has the molecular formula C27H29FN6O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 146422566
• Molecular Formula: C27H29FN6O5S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: Cn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(CN3CC(C)(C)Oc4ccc(F)cc4S3(O)O)c2)nn1
• InChI: InChI=1S/C27H29FN6O5S/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/h4-10,12,14,19-20,37-38H,11,13,15H2,1-3H3,(H,35,36)
• InChIKey: JKYZFGKIVBCCIR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 138.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 146422566) is 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(CN3CC(C)(C)Oc4ccc(F)cc4S3(O)O)c2)nn1.

What is the InChIKey of 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is JKYZFGKIVBCCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S/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/h4-10,12,14,19-20,37-38H,11,13,15H2,1-3H3,(H,35,36).

What are the key properties of 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 568.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146422566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).