4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane

C84H87F9N12O10S6 — CID 160931077

About 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane

4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane (PubChem CID 160931077) has the molecular formula C84H87F9N12O10S6 and a molecular weight of 1788.08 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane
• PubChem CID: 160931077
• Molecular Formula: C84H87F9N12O10S6
• Molecular Weight: 1788.08 g/mol
• Exact Mass: 1786.48
• IUPAC Name: 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane
• SMILES: C1CNCCOC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21
• InChI: InChI=1S/2C28H29F3N4O3S2.C23H18F3N3O3S2.C5H11NO/c2*29-28(30,31)25-18-39-27(33-25)24-17-35(40(36,37)22-5-2-1-3-6-22)26-23(24)15-20(16-32-26)19-7-9-21(10-8-19)34-11-4-13-38-14-12-34;24-23(25,26)20-13-33-22(28-20)19-12-29(34(31,32)17-4-2-1-3-5-17)21-18(19)10-15(11-27-21)14-6-8-16(30)9-7-14;1-2-6-3-5-7-4-1/h2*1-3,5-6,15-19,21H,4,7-14H2;1-5,10-14H,6-9H2;6H,1-5H2
• InChIKey: STGUQCWCSHHTCV-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 257.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.08
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane?

The IUPAC name of 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane (CID 160931077) is 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane?

The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane is C1CNCCOC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.

What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane?

The InChIKey is STGUQCWCSHHTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29F3N4O3S2.C23H18F3N3O3S2.C5H11NO/c2*29-28(30,31)25-18-39-27(33-25)24-17-35(40(36,37)22-5-2-1-3-6-22)26-23(24)15-20(16-32-26)19-7-9-21(10-8-19)34-11-4-13-38-14-12-34;24-23(25,26)20-13-33-22(28-20)19-12-29(34(31,32)17-4-2-1-3-5-17)21-18(19)10-15(11-27-21)14-6-8-16(30)9-7-14;1-2-6-3-5-7-4-1/h2*1-3,5-6,15-19,21H,4,7-14H2;1-5,10-14H,6-9H2;6H,1-5H2.

What are the key properties of 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane?

4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane has a molecular weight of 1788.08 g/mol, XLogP of 17.97, 14 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane is sourced from PubChem (CID 160931077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).