(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

C24H28F3N7O4 — CID 171672787

About (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171672787) has the molecular formula C24H28F3N7O4 and a molecular weight of 535.53 g/mol. Its IUPAC name is (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171672787
• Molecular Formula: C24H28F3N7O4
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.22
• IUPAC Name: (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC[C@@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
• InChI: InChI=1S/C22H27N7O2.C2HF3O2/c30-19(18-12-23-8-9-24-18)28-10-1-5-22(20(31)27-11-16-3-4-16)15-29(14-17(22)13-28)21-25-6-2-7-26-21;3-2(4,5)1(6)7/h2,6-9,12,16-17H,1,3-5,10-11,13-15H2,(H,27,31);(H,6,7)/t17-,22+;/m0./s1
• InChIKey: XXIPBLJRSAVTGI-OTCZLQCGSA-N
• XLogP: 1.78
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 171672787) is (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC[C@@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.

What is the InChIKey of (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XXIPBLJRSAVTGI-OTCZLQCGSA-N. The full InChI is InChI=1S/C22H27N7O2.C2HF3O2/c30-19(18-12-23-8-9-24-18)28-10-1-5-22(20(31)27-11-16-3-4-16)15-29(14-17(22)13-28)21-25-6-2-7-26-21;3-2(4,5)1(6)7/h2,6-9,12,16-17H,1,3-5,10-11,13-15H2,(H,27,31);(H,6,7)/t17-,22+;/m0./s1.

What are the key properties of (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?

(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).