(9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

C43H43F6N11O7 — CID 159977210

About (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate

(9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (PubChem CID 159977210) has the molecular formula C43H43F6N11O7 and a molecular weight of 939.87 g/mol. Its IUPAC name is (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
• PubChem CID: 159977210
• Molecular Formula: C43H43F6N11O7
• Molecular Weight: 939.87 g/mol
• Exact Mass: 939.33
• IUPAC Name: (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O4.C21H21F3N6O3/c1-12(22(23,24)25)9-17(31)15-3-4-16-19(27-15)30(14-6-8-29(16)11-14)21(33)28-18-10-13(5-7-26-18)20(32)34-2;1-11(21(22,23)24)8-16(31)14-2-3-15-19(27-14)30(13-5-7-29(15)10-13)20(33)28-17-9-12(18(25)32)4-6-26-17/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,26,28,33);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H2,25,32)(H,26,28,33)/t12-,14-;11-,13-/m00/s1
• InChIKey: OFHQMYVXOJCPRG-CSJPMWGMSA-N
• XLogP: 6.64
• TPSA: 226.25 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	939.87
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?

The IUPAC name of (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate (CID 159977210) is (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate.

What is the SMILES notation for (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?

The canonical SMILES for (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?

The InChIKey is OFHQMYVXOJCPRG-CSJPMWGMSA-N. The full InChI is InChI=1S/C22H22F3N5O4.C21H21F3N6O3/c1-12(22(23,24)25)9-17(31)15-3-4-16-19(27-15)30(14-6-8-29(16)11-14)21(33)28-18-10-13(5-7-26-18)20(32)34-2;1-11(21(22,23)24)8-16(31)14-2-3-15-19(27-14)30(13-5-7-29(15)10-13)20(33)28-17-9-12(18(25)32)4-6-26-17/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,26,28,33);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H2,25,32)(H,26,28,33)/t12-,14-;11-,13-/m00/s1.

What are the key properties of (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate?

(9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate has a molecular weight of 939.87 g/mol, XLogP of 6.64, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-carbamoyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methyl 2-[[(9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 159977210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).