N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H30ClF3N8O4 — CID 24946084

About N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24946084) has the molecular formula C27H30ClF3N8O4 and a molecular weight of 623.04 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 24946084
• Molecular Formula: C27H30ClF3N8O4
• Molecular Weight: 623.04 g/mol
• Exact Mass: 622.20
• IUPAC Name: N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Nc3cccnc3Cl)C4(C)C)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29ClN8O2.C2HF3O2/c1-25(2)20-18(15-34(25)24(36)28-19-5-4-10-27-21(19)26)22(31-30-20)29-23(35)16-6-8-17(9-7-16)33-13-11-32(3)12-14-33;3-2(4,5)1(6)7/h4-10H,11-15H2,1-3H3,(H,28,36)(H2,29,30,31,35);(H,6,7)
• InChIKey: BCGLGMQWVLHDHI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 146.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.04
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 24946084) is N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Nc3cccnc3Cl)C4(C)C)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BCGLGMQWVLHDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O2.C2HF3O2/c1-25(2)20-18(15-34(25)24(36)28-19-5-4-10-27-21(19)26)22(31-30-20)29-23(35)16-6-8-17(9-7-16)33-13-11-32(3)12-14-33;3-2(4,5)1(6)7/h4-10H,11-15H2,1-3H3,(H,28,36)(H2,29,30,31,35);(H,6,7).

What are the key properties of N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 623.04 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24946084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).