N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride

C22H25ClF4N6O3 — CID 87918651

About N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride

N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride (PubChem CID 87918651) has the molecular formula C22H25ClF4N6O3 and a molecular weight of 532.93 g/mol. Its IUPAC name is N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride.

Molecular Properties

• Compound Name: N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride
• PubChem CID: 87918651
• Molecular Formula: C22H25ClF4N6O3
• Molecular Weight: 532.93 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride
• SMILES: Cc1nn(C)c2nc(OCCCN(C)C)c(N(C=O)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12.Cl
• InChI: InChI=1S/C22H24F4N6O3.ClH/c1-13-15-11-18(20(28-19(15)31(4)29-13)35-9-5-8-30(2)3)32(12-33)21(34)27-14-6-7-17(23)16(10-14)22(24,25)26;/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,34);1H
• InChIKey: GPBKNXLHGOMMIG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.93
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride?

The IUPAC name of N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride (CID 87918651) is N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride.

What is the SMILES notation for N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride?

The canonical SMILES for N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride is Cc1nn(C)c2nc(OCCCN(C)C)c(N(C=O)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12.Cl.

What is the InChIKey of N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride?

The InChIKey is GPBKNXLHGOMMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O3.ClH/c1-13-15-11-18(20(28-19(15)31(4)29-13)35-9-5-8-30(2)3)32(12-33)21(34)27-14-6-7-17(23)16(10-14)22(24,25)26;/h6-7,10-12H,5,8-9H2,1-4H3,(H,27,34);1H.

What are the key properties of N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride?

N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride has a molecular weight of 532.93 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(dimethylamino)propoxy]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]formamide;hydrochloride is sourced from PubChem (CID 87918651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).