N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C30H34F3N7O3 — CID 155590926

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 155590926) has the molecular formula C30H34F3N7O3 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 155590926
• Molecular Formula: C30H34F3N7O3
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.27
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2nn(C)c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C30H34F3N7O3/c1-7-24(41)34-22-14-13-19(15-21(22)30(31,32)33)27(42)36-26-20-16-40(29(2,3)25(20)39(6)37-26)28(43)35-23(17-38(4)5)18-11-9-8-10-12-18/h7-15,23H,1,16-17H2,2-6H3,(H,34,41)(H,35,43)(H,36,37,42)/t23-/m1/s1
• InChIKey: PHNSVWPWOUMYLC-HSZRJFAPSA-N
• XLogP: 4.88
• TPSA: 111.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 155590926) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide is C=CC(=O)Nc1ccc(C(=O)Nc2nn(C)c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1C(F)(F)F.

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

The InChIKey is PHNSVWPWOUMYLC-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34F3N7O3/c1-7-24(41)34-22-14-13-19(15-21(22)30(31,32)33)27(42)36-26-20-16-40(29(2,3)25(20)39(6)37-26)28(43)35-23(17-38(4)5)18-11-9-8-10-12-18/h7-15,23H,1,16-17H2,2-6H3,(H,34,41)(H,35,43)(H,36,37,42)/t23-/m1/s1.

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 597.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 155590926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).