N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C26H29F3N6O2 — CID 58015684

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 58015684) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 58015684
• Molecular Formula: C26H29F3N6O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(F)(F)F)cc3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C26H29F3N6O2/c1-25(2)21-19(14-35(25)24(37)30-20(15-34(3)4)16-8-6-5-7-9-16)22(33-32-21)31-23(36)17-10-12-18(13-11-17)26(27,28)29/h5-13,20H,14-15H2,1-4H3,(H,30,37)(H2,31,32,33,36)/t20-/m1/s1
• InChIKey: OCPLRZIEILRIGA-HXUWFJFHSA-N
• XLogP: 4.74
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 58015684) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(F)(F)F)cc3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is OCPLRZIEILRIGA-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-25(2)21-19(14-35(25)24(37)30-20(15-34(3)4)16-8-6-5-7-9-16)22(33-32-21)31-23(36)17-10-12-18(13-11-17)26(27,28)29/h5-13,20H,14-15H2,1-4H3,(H,30,37)(H2,31,32,33,36)/t20-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(trifluoromethyl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 58015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).