12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide

C21H22F3N7O3S — CID 139455719

About 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide

12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide (PubChem CID 139455719) has the molecular formula C21H22F3N7O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide.

Molecular Properties

• Compound Name: 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide
• PubChem CID: 139455719
• Molecular Formula: C21H22F3N7O3S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.15
• IUPAC Name: 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide
• SMILES: CCS(=O)(=O)N1CCC2(C(=O)NCC(F)(F)F)CC1c1cnc(-c3c[nH]c4ncccc34)nc1N2
• InChI: InChI=1S/C21H22F3N7O3S/c1-2-35(33,34)31-7-5-20(19(32)28-11-21(22,23)24)8-15(31)14-10-27-17(29-18(14)30-20)13-9-26-16-12(13)4-3-6-25-16/h3-4,6,9-10,15H,2,5,7-8,11H2,1H3,(H,25,26)(H,28,32)(H,27,29,30)
• InChIKey: VNVAQUATXZFABN-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide?

The IUPAC name of 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide (CID 139455719) is 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide.

What is the SMILES notation for 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide?

The canonical SMILES for 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide is CCS(=O)(=O)N1CCC2(C(=O)NCC(F)(F)F)CC1c1cnc(-c3c[nH]c4ncccc34)nc1N2.

What is the InChIKey of 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide?

The InChIKey is VNVAQUATXZFABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3S/c1-2-35(33,34)31-7-5-20(19(32)28-11-21(22,23)24)8-15(31)14-10-27-17(29-18(14)30-20)13-9-26-16-12(13)4-3-6-25-16/h3-4,6,9-10,15H,2,5,7-8,11H2,1H3,(H,25,26)(H,28,32)(H,27,29,30).

What are the key properties of 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide?

12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethylsulfonyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,2-trifluoroethyl)-4,6,8,12-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-9-carboxamide is sourced from PubChem (CID 139455719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).