(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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

C38H35F3N14O5 — CID 160863821

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

(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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 (PubChem CID 160863821) has the molecular formula C38H35F3N14O5 and a molecular weight of 824.78 g/mol. Its IUPAC name is (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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.

Molecular Properties

• Compound Name: (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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
• PubChem CID: 160863821
• Molecular Formula: C38H35F3N14O5
• Molecular Weight: 824.78 g/mol
• Exact Mass: 824.29
• IUPAC Name: (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1
• InChI: InChI=1S/C21H20F3N7O2.C17H15N7O3/c1-11(21(22,23)24)8-17(32)14-2-3-16-18(27-14)31(12-5-7-30(16)10-12)20(33)29-19-26-9-15-13(28-19)4-6-25-15;25-15(26)11-1-2-13-14(20-11)24(9-4-6-23(13)8-9)17(27)22-16-19-7-12-10(21-16)3-5-18-12/h2-4,6,9,11-12,25H,5,7-8,10H2,1H3,(H,26,28,29,33);1-3,5,7,9,18H,4,6,8H2,(H,25,26)(H,19,21,22,27)/t11-,12-;9-/m00/s1
• InChIKey: SKVNHJXYUDWAEO-NGLRXRNNSA-N
• XLogP: 5.44
• TPSA: 234.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.78
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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 (CID 160863821) is (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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.

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

The canonical SMILES for (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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 is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc3[nH]ccc3n1)[C@H]1CCN2C1.

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

The InChIKey is SKVNHJXYUDWAEO-NGLRXRNNSA-N. The full InChI is InChI=1S/C21H20F3N7O2.C17H15N7O3/c1-11(21(22,23)24)8-17(32)14-2-3-16-18(27-14)31(12-5-7-30(16)10-12)20(33)29-19-26-9-15-13(28-19)4-6-25-15;25-15(26)11-1-2-13-14(20-11)24(9-4-6-23(13)8-9)17(27)22-16-19-7-12-10(21-16)3-5-18-12/h2-4,6,9,11-12,25H,5,7-8,10H2,1H3,(H,26,28,29,33);1-3,5,7,9,18H,4,6,8H2,(H,25,26)(H,19,21,22,27)/t11-,12-;9-/m00/s1.

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

(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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 has a molecular weight of 824.78 g/mol, XLogP of 5.44, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5H-pyrrolo[3,2-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 is sourced from PubChem (CID 160863821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).