(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H27F3N6O3 — CID 170166373

About (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 170166373) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 170166373
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(C#N)c1nncc2ccccc12
• InChI: InChI=1S/C25H27F3N6O3/c1-13(2)19(32-24(37)25(26,27)28)23(36)34-12-15-7-5-9-17(15)21(34)22(35)31-18(10-29)20-16-8-4-3-6-14(16)11-30-33-20/h3-4,6,8,11,13,15,17-19,21H,5,7,9,12H2,1-2H3,(H,31,35)(H,32,37)/t15-,17-,18?,19?,21-/m0/s1
• InChIKey: QBNVRVVWNIOQNV-SINSCKLOSA-N
• XLogP: 2.64
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 170166373) is (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(C#N)c1nncc2ccccc12.

What is the InChIKey of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is QBNVRVVWNIOQNV-SINSCKLOSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-13(2)19(32-24(37)25(26,27)28)23(36)34-12-15-7-5-9-17(15)21(34)22(35)31-18(10-29)20-16-8-4-3-6-14(16)11-30-33-20/h3-4,6,8,11,13,15,17-19,21H,5,7,9,12H2,1-2H3,(H,31,35)(H,32,37)/t15-,17-,18?,19?,21-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 170166373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).