2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride

C50H49ClF6N6O7S4 — CID 158879635

About 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride

2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride (PubChem CID 158879635) has the molecular formula C50H49ClF6N6O7S4 and a molecular weight of 1123.69 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride
• PubChem CID: 158879635
• Molecular Formula: C50H49ClF6N6O7S4
• Molecular Weight: 1123.69 g/mol
• Exact Mass: 1122.21
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride
• SMILES: C.C.Cl.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(C3CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C25H22F3N3O4S2.C23H18F3N3O3S2.2CH4.ClH/c26-25(27,28)21-15-36-23(30-21)20-14-31(37(32,33)18-4-2-1-3-5-18)22-19(20)12-17(13-29-22)16-6-8-24(9-7-16)34-10-11-35-24;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;;;/h1-5,12-16H,6-11H2;1-5,10-14H,6-9H2;2*1H4;1H
• InChIKey: ZAPILDVEUXIWNM-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 165.23 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.69
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride (CID 158879635) is 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride is C.C.Cl.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(C3CCC4(CC3)OCCO4)cnc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride?

The InChIKey is ZAPILDVEUXIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S2.C23H18F3N3O3S2.2CH4.ClH/c26-25(27,28)21-15-36-23(30-21)20-14-31(37(32,33)18-4-2-1-3-5-18)22-19(20)12-17(13-29-22)16-6-8-24(9-7-16)34-10-11-35-24;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;;;/h1-5,12-16H,6-11H2;1-5,10-14H,6-9H2;2*1H4;1H.

What are the key properties of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride?

2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride has a molecular weight of 1123.69 g/mol, XLogP of 13.15, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride is sourced from PubChem (CID 158879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).