(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine

C43H45F6N15O5 — CID 158332052

About (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine

(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine (PubChem CID 158332052) has the molecular formula C43H45F6N15O5 and a molecular weight of 965.92 g/mol. Its IUPAC name is (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 158332052
• Molecular Formula: C43H45F6N15O5
• Molecular Weight: 965.92 g/mol
• Exact Mass: 965.36
• IUPAC Name: (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@@H](N)C(F)(F)F.Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)ncc12.Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncc12
• InChI: InChI=1S/C22H22F3N7O2.C18H17N7O3.C3H6F3N/c1-11-8-26-18-14(11)9-27-20(29-18)30-21(34)32-13-5-6-31(10-13)16-4-3-15(28-19(16)32)17(33)7-12(2)22(23,24)25;1-9-6-19-14-11(9)7-20-17(22-14)23-18(28)25-10-4-5-24(8-10)13-3-2-12(16(26)27)21-15(13)25;1-2(7)3(4,5)6/h3-4,8-9,12-13H,5-7,10H2,1-2H3,(H2,26,27,29,30,34);2-3,6-7,10H,4-5,8H2,1H3,(H,26,27)(H2,19,20,22,23,28);2H,7H2,1H3/t12-,13-;10-;2-/m001/s1
• InChIKey: GQDAADGASQVTMK-IJSHDFQYSA-N
• XLogP: 6.95
• TPSA: 260.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.92
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine?

The IUPAC name of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine (CID 158332052) is (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine is C[C@@H](N)C(F)(F)F.Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)ncc12.Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncc12.

What is the InChIKey of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine?

The InChIKey is GQDAADGASQVTMK-IJSHDFQYSA-N. The full InChI is InChI=1S/C22H22F3N7O2.C18H17N7O3.C3H6F3N/c1-11-8-26-18-14(11)9-27-20(29-18)30-21(34)32-13-5-6-31(10-13)16-4-3-15(28-19(16)32)17(33)7-12(2)22(23,24)25;1-9-6-19-14-11(9)7-20-17(22-14)23-18(28)25-10-4-5-24(8-10)13-3-2-12(16(26)27)21-15(13)25;1-2(7)3(4,5)6/h3-4,8-9,12-13H,5-7,10H2,1-2H3,(H2,26,27,29,30,34);2-3,6-7,10H,4-5,8H2,1H3,(H,26,27)(H2,19,20,22,23,28);2H,7H2,1H3/t12-,13-;10-;2-/m001/s1.

What are the key properties of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine?

(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine has a molecular weight of 965.92 g/mol, XLogP of 6.95, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-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;(2R)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 158332052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).