1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one

C27H28F2N6O3S — CID 176644971

About 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one

1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one (PubChem CID 176644971) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one
• PubChem CID: 176644971
• Molecular Formula: C27H28F2N6O3S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCS(=O)(=O)N5C)c2=O)[C@H](C)NCC3)cc(C)c1F
• InChI: InChI=1S/C27H28F2N6O3S/c1-15-13-18(14-16(2)24(15)28)35-26(23-17(3)30-9-7-20(23)31-35)34-11-10-33(27(34)36)22-6-5-21-19(25(22)29)8-12-39(37,38)32(21)4/h5-6,10-11,13-14,17,30H,7-9,12H2,1-4H3/t17-/m0/s1
• InChIKey: TWKQUCLCMUINMO-KRWDZBQOSA-N
• XLogP: 3.24
• TPSA: 94.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one?

The IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one (CID 176644971) is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one.

What is the SMILES notation for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one?

The canonical SMILES for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(c4F)CCS(=O)(=O)N5C)c2=O)[C@H](C)NCC3)cc(C)c1F.

What is the InChIKey of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one?

The InChIKey is TWKQUCLCMUINMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-15-13-18(14-16(2)24(15)28)35-26(23-17(3)30-9-7-20(23)31-35)34-11-10-33(27(34)36)22-6-5-21-19(25(22)29)8-12-39(37,38)32(21)4/h5-6,10-11,13-14,17,30H,7-9,12H2,1-4H3/t17-/m0/s1.

What are the key properties of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one?

1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one has a molecular weight of 554.62 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(5-fluoro-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-6-yl)imidazol-2-one is sourced from PubChem (CID 176644971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).