1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C28H20F4N6O4S — CID 176890715

About 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 176890715) has the molecular formula C28H20F4N6O4S and a molecular weight of 612.57 g/mol. Its IUPAC name is 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
• PubChem CID: 176890715
• Molecular Formula: C28H20F4N6O4S
• Molecular Weight: 612.57 g/mol
• Exact Mass: 612.12
• IUPAC Name: 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(c2nc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)no2)CC1
• InChI: InChI=1S/C28H20F4N6O4S/c29-19-10-23-22(9-18(19)24-36-26(42-37-24)27(14-33)7-8-27)38(25(39)20(34)13-43(23,40)41)12-15-1-3-16(4-2-15)21-6-5-17(11-35-21)28(30,31)32/h1-6,9-11,20H,7-8,12-13,34H2/t20-/m0/s1
• InChIKey: ZRHXGXJFXWNJPT-FQEVSTJZSA-N
• XLogP: 4.16
• TPSA: 156.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 176890715) is 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is N#CC1(c2nc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)no2)CC1.

What is the InChIKey of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

The InChIKey is ZRHXGXJFXWNJPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H20F4N6O4S/c29-19-10-23-22(9-18(19)24-36-26(42-37-24)27(14-33)7-8-27)38(25(39)20(34)13-43(23,40)41)12-15-1-3-16(4-2-15)21-6-5-17(11-35-21)28(30,31)32/h1-6,9-11,20H,7-8,12-13,34H2/t20-/m0/s1.

What are the key properties of 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?

1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 612.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 176890715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).