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

C41H41F6N15O5 — CID 158077812

About (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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 158077812) has the molecular formula C41H41F6N15O5 and a molecular weight of 937.87 g/mol. Its IUPAC name is (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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: 158077812
• Molecular Formula: C41H41F6N15O5
• Molecular Weight: 937.87 g/mol
• Exact Mass: 937.33
• IUPAC Name: (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1
• InChI: InChI=1S/C21H20F3N7O2.C17H15N7O3.C3H6F3N/c1-11(21(22,23)24)8-16(32)14-2-3-15-18(27-14)31(13-5-7-30(15)10-13)20(33)29-19-26-9-12-4-6-25-17(12)28-19;25-15(26)11-1-2-12-14(20-11)24(10-4-6-23(12)8-10)17(27)22-16-19-7-9-3-5-18-13(9)21-16;1-2(7)3(4,5)6/h2-4,6,9,11,13H,5,7-8,10H2,1H3,(H2,25,26,28,29,33);1-3,5,7,10H,4,6,8H2,(H,25,26)(H2,18,19,21,22,27);2H,7H2,1H3/t11-,13-;10-;2-/m001/s1
• InChIKey: FMOVIQVCTGVWHY-KNPSDZRCSA-N
• XLogP: 6.33
• TPSA: 260.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	937.87
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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 158077812) is (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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 FMOVIQVCTGVWHY-KNPSDZRCSA-N. The full InChI is InChI=1S/C21H20F3N7O2.C17H15N7O3.C3H6F3N/c1-11(21(22,23)24)8-16(32)14-2-3-15-18(27-14)31(13-5-7-30(15)10-13)20(33)29-19-26-9-12-4-6-25-17(12)28-19;25-15(26)11-1-2-12-14(20-11)24(10-4-6-23(12)8-10)17(27)22-16-19-7-9-3-5-18-13(9)21-16;1-2(7)3(4,5)6/h2-4,6,9,11,13H,5,7-8,10H2,1H3,(H2,25,26,28,29,33);1-3,5,7,10H,4,6,8H2,(H,25,26)(H2,18,19,21,22,27);2H,7H2,1H3/t11-,13-;10-;2-/m001/s1.

What are the key properties of (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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 937.87 g/mol, XLogP of 6.33, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-(7H-pyrrolo[2,3-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(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 158077812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).