N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide

C24H29F3N6O3 — CID 59508324

About N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 59508324) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 59508324
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide
• SMILES: C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cccc(OC(F)(F)F)c3)n[nH]c2C1(C)C
• InChI: InChI=1S/C24H29F3N6O3/c1-14-11-31-9-5-7-16(31)12-32(14)22(35)33-13-18-19(23(33,2)3)29-30-20(18)28-21(34)15-6-4-8-17(10-15)36-24(25,26)27/h4,6,8,10,14,16H,5,7,9,11-13H2,1-3H3,(H2,28,29,30,34)/t14-,16-/m0/s1
• InChIKey: TYGMDALSIBDNJP-HOCLYGCPSA-N
• XLogP: 3.90
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide (CID 59508324) is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide is C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3cccc(OC(F)(F)F)c3)n[nH]c2C1(C)C.

What is the InChIKey of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide?

The InChIKey is TYGMDALSIBDNJP-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-14-11-31-9-5-7-16(31)12-32(14)22(35)33-13-18-19(23(33,2)3)29-30-20(18)28-21(34)15-6-4-8-17(10-15)36-24(25,26)27/h4,6,8,10,14,16H,5,7,9,11-13H2,1-3H3,(H2,28,29,30,34)/t14-,16-/m0/s1.

What are the key properties of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide?

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 506.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59508324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).