methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid

C41H42F6N10O8S2 — CID 159186475

About methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid

methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 159186475) has the molecular formula C41H42F6N10O8S2 and a molecular weight of 980.97 g/mol. Its IUPAC name is methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 159186475
• Molecular Formula: C41H42F6N10O8S2
• Molecular Weight: 980.97 g/mol
• Exact Mass: 980.25
• IUPAC Name: methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid
• SMILES: COC(=O)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.O=C(O)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.S.S
• InChI: InChI=1S/C21H20F3N5O4.C20H18F3N5O4.2H2S/c1-33-19(31)12-2-5-17(25-10-12)27-20(32)29-13-7-9-28(11-13)15-4-3-14(26-18(15)29)16(30)6-8-21(22,23)24;21-20(22,23)7-5-15(29)13-2-3-14-17(25-13)28(12-6-8-27(14)10-12)19(32)26-16-4-1-11(9-24-16)18(30)31;;/h2-5,10,13H,6-9,11H2,1H3,(H,25,27,32);1-4,9,12H,5-8,10H2,(H,30,31)(H,24,26,32);2*1H2/t13-;12-;;/m00../s1
• InChIKey: KNNZUJHKKVTBOH-COHIMMNBSA-N
• XLogP: 6.98
• TPSA: 220.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.97
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid (CID 159186475) is methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid is COC(=O)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.O=C(O)c1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.S.S.

What is the InChIKey of methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

The InChIKey is KNNZUJHKKVTBOH-COHIMMNBSA-N. The full InChI is InChI=1S/C21H20F3N5O4.C20H18F3N5O4.2H2S/c1-33-19(31)12-2-5-17(25-10-12)27-20(32)29-13-7-9-28(11-13)15-4-3-14(26-18(15)29)16(30)6-8-21(22,23)24;21-20(22,23)7-5-15(29)13-2-3-14-17(25-13)28(12-6-8-27(14)10-12)19(32)26-16-4-1-11(9-24-16)18(30)31;;/h2-5,10,13H,6-9,11H2,1H3,(H,25,27,32);1-4,9,12H,5-8,10H2,(H,30,31)(H,24,26,32);2*1H2/t13-;12-;;/m00../s1.

What are the key properties of methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid?

methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 980.97 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate;sulfane;6-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 159186475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).