3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane

C44H51F6IN15O5S2- — CID 159646551

About 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane

3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane (PubChem CID 159646551) has the molecular formula C44H51F6IN15O5S2- and a molecular weight of 1175.02 g/mol. Its IUPAC name is 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane
• PubChem CID: 159646551
• Molecular Formula: C44H51F6IN15O5S2-
• Molecular Weight: 1175.02 g/mol
• Exact Mass: 1174.26
• IUPAC Name: 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CCC[C@H]3C4)n[nH]c2n1.N[I-]CCC(F)(F)F.S.S
• InChI: InChI=1S/C22H22F3N7O2.C19H19N7O3.C3H6F3IN.2H2S/c1-12-4-5-14-18(26-12)29-30-19(14)28-21(34)32-13-3-2-10-31(11-13)16-7-6-15(27-20(16)32)17(33)8-9-22(23,24)25;1-10-4-5-12-15(20-10)23-24-16(12)22-19(29)26-11-3-2-8-25(9-11)14-7-6-13(18(27)28)21-17(14)26;4-3(5,6)1-2-7-8;;/h4-7,13H,2-3,8-11H2,1H3,(H2,26,28,29,30,34);4-7,11H,2-3,8-9H2,1H3,(H,27,28)(H2,20,22,23,24,29);1-2,8H2;2*1H2/q;;-1;;/t13-;11-;;;/m00.../s1
• InChIKey: HYLZHHUXIYOWDJ-DGDVDOSMSA-N
• XLogP: 4.71
• TPSA: 260.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.02
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane?

The IUPAC name of 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane (CID 159646551) is 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane.

What is the SMILES notation for 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane?

The canonical SMILES for 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CCC[C@H]3C4)n[nH]c2n1.N[I-]CCC(F)(F)F.S.S.

What is the InChIKey of 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane?

The InChIKey is HYLZHHUXIYOWDJ-DGDVDOSMSA-N. The full InChI is InChI=1S/C22H22F3N7O2.C19H19N7O3.C3H6F3IN.2H2S/c1-12-4-5-14-18(26-12)29-30-19(14)28-21(34)32-13-3-2-10-31(11-13)16-7-6-15(27-20(16)32)17(33)8-9-22(23,24)25;1-10-4-5-12-15(20-10)23-24-16(12)22-19(29)26-11-3-2-8-25(9-11)14-7-6-13(18(27)28)21-17(14)26;4-3(5,6)1-2-7-8;;/h4-7,13H,2-3,8-11H2,1H3,(H2,26,28,29,30,34);4-7,11H,2-3,8-9H2,1H3,(H,27,28)(H2,20,22,23,24,29);1-2,8H2;2*1H2/q;;-1;;/t13-;11-;;;/m00.../s1.

What are the key properties of 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane?

3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane has a molecular weight of 1175.02 g/mol, XLogP of 4.71, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminoiodanuidyl-1,1,1-trifluoropropane;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;sulfane is sourced from PubChem (CID 159646551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).