N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide

C21H21F4N7O2 — CID 87918679

About N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide

N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide (PubChem CID 87918679) has the molecular formula C21H21F4N7O2 and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide
• PubChem CID: 87918679
• Molecular Formula: C21H21F4N7O2
• Molecular Weight: 479.44 g/mol
• Exact Mass: 479.17
• IUPAC Name: N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide
• SMILES: CC1CN(C)CCN1c1c(N(C=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cnc2[nH]ncc12
• InChI: InChI=1S/C21H21F4N7O2/c1-12-10-30(2)5-6-31(12)18-14-8-27-29-19(14)26-9-17(18)32(11-33)20(34)28-13-3-4-16(22)15(7-13)21(23,24)25/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,28,34)(H,26,27,29)
• InChIKey: IVPYKZMQJDPPTQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?

The IUPAC name of N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide (CID 87918679) is N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide.

What is the SMILES notation for N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?

The canonical SMILES for N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide is CC1CN(C)CCN1c1c(N(C=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cnc2[nH]ncc12.

What is the InChIKey of N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?

The InChIKey is IVPYKZMQJDPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O2/c1-12-10-30(2)5-6-31(12)18-14-8-27-29-19(14)26-9-17(18)32(11-33)20(34)28-13-3-4-16(22)15(7-13)21(23,24)25/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,28,34)(H,26,27,29).

What are the key properties of N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide?

N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide has a molecular weight of 479.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-dimethylpiperazin-1-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide is sourced from PubChem (CID 87918679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).