1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide

C22H26F3N5O2 — CID 138563114

About 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide

1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide (PubChem CID 138563114) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide
• PubChem CID: 138563114
• Molecular Formula: C22H26F3N5O2
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.20
• IUPAC Name: 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide
• SMILES: CNC(=O)c1ccn(C(=O)N2C[C@H]3CC(N(C)Cc4ccccc4C(F)(F)F)C[C@H]3C2)n1
• InChI: InChI=1S/C22H26F3N5O2/c1-26-20(31)19-7-8-30(27-19)21(32)29-12-15-9-17(10-16(15)13-29)28(2)11-14-5-3-4-6-18(14)22(23,24)25/h3-8,15-17H,9-13H2,1-2H3,(H,26,31)/t15-,16+,17?
• InChIKey: DSIIGPMACNPLQG-SJPCQFCGSA-N
• XLogP: 3.07
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide (CID 138563114) is 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(C(=O)N2C[C@H]3CC(N(C)Cc4ccccc4C(F)(F)F)C[C@H]3C2)n1.

What is the InChIKey of 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide?

The InChIKey is DSIIGPMACNPLQG-SJPCQFCGSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-26-20(31)19-7-8-30(27-19)21(32)29-12-15-9-17(10-16(15)13-29)28(2)11-14-5-3-4-6-18(14)22(23,24)25/h3-8,15-17H,9-13H2,1-2H3,(H,26,31)/t15-,16+,17?.

What are the key properties of 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide?

1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aR)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 138563114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).