2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide

C23H26F2N6O2S — CID 149231698

About 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide

2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide (PubChem CID 149231698) has the molecular formula C23H26F2N6O2S and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide
• PubChem CID: 149231698
• Molecular Formula: C23H26F2N6O2S
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide
• SMILES: CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)c2cc(F)cc(F)c2)CC3(C)C)c(N)c1
• InChI: InChI=1S/C23H26F2N6O2S/c1-23(2)12-31(34(33)16-8-13(24)7-14(25)9-16)11-18-20(23)28-29-21(18)27-22(32)17-6-5-15(30(3)4)10-19(17)26/h5-10H,11-12,26H2,1-4H3,(H2,27,28,29,32)
• InChIKey: XKKQNUSRFWLDFH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 107.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide?

The IUPAC name of 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide (CID 149231698) is 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide.

What is the SMILES notation for 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide?

The canonical SMILES for 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)c2cc(F)cc(F)c2)CC3(C)C)c(N)c1.

What is the InChIKey of 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide?

The InChIKey is XKKQNUSRFWLDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2S/c1-23(2)12-31(34(33)16-8-13(24)7-14(25)9-16)11-18-20(23)28-29-21(18)27-22(32)17-6-5-15(30(3)4)10-19(17)26/h5-10H,11-12,26H2,1-4H3,(H2,27,28,29,32).

What are the key properties of 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide?

2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide has a molecular weight of 488.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-(3,5-difluorophenyl)sulfinyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 149231698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).