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

C50H50F6N8O7S2 — CID 157125040

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

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane (PubChem CID 157125040) has the molecular formula C50H50F6N8O7S2 and a molecular weight of 1053.12 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane
• PubChem CID: 157125040
• Molecular Formula: C50H50F6N8O7S2
• Molecular Weight: 1053.12 g/mol
• Exact Mass: 1052.31
• IUPAC Name: 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane
• SMILES: C.C.O=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C25H23F3N4O4S.C23H19F3N4O3S.2CH4/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24;24-23(25,26)30-13-17(12-28-30)21-14-29(34(32,33)19-4-2-1-3-5-19)22-20(21)10-16(11-27-22)15-6-8-18(31)9-7-15;;/h1-5,12-17H,6-11H2;1-5,10-15H,6-9H2;2*1H4
• InChIKey: AIKGUDPIYRXRCJ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 175.09 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.12
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane (CID 157125040) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane.

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

The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane is C.C.O=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(C3CCC4(CC3)OCCO4)cnc21.

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

The InChIKey is AIKGUDPIYRXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S.C23H19F3N4O3S.2CH4/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24;24-23(25,26)30-13-17(12-28-30)21-14-29(34(32,33)19-4-2-1-3-5-19)22-20(21)10-16(11-27-22)15-6-8-18(31)9-7-15;;/h1-5,12-17H,6-11H2;1-5,10-15H,6-9H2;2*1H4.

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

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane has a molecular weight of 1053.12 g/mol, XLogP of 11.13, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane is sourced from PubChem (CID 157125040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).