[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

C25H25ClFN7O3S — CID 135388427

About [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135388427) has the molecular formula C25H25ClFN7O3S and a molecular weight of 558.04 g/mol. Its IUPAC name is [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• PubChem CID: 135388427
• Molecular Formula: C25H25ClFN7O3S
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.14
• IUPAC Name: [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• SMILES: COc1ccc(Cn2nc(Sc3ccnc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1
• InChI: InChI=1S/C25H25ClFN7O3S/c1-25(31-24(35)36)8-11-33(12-9-25)18-13-29-20-22(30-18)34(14-15-3-5-16(37-2)6-4-15)32-23(20)38-17-7-10-28-21(26)19(17)27/h3-7,10,13,31H,8-9,11-12,14H2,1-2H3,(H,35,36)
• InChIKey: AGJRVQBGAGSYFL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The IUPAC name of [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135388427) is [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1ccc(Cn2nc(Sc3ccnc(Cl)c3F)c3ncc(N4CCC(C)(NC(=O)O)CC4)nc32)cc1.

What is the InChIKey of [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The InChIKey is AGJRVQBGAGSYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O3S/c1-25(31-24(35)36)8-11-33(12-9-25)18-13-29-20-22(30-18)34(14-15-3-5-16(37-2)6-4-15)32-23(20)38-17-7-10-28-21(26)19(17)27/h3-7,10,13,31H,8-9,11-12,14H2,1-2H3,(H,35,36).

What are the key properties of [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

[1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 558.04 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(2-chloro-3-fluoro-4-pyridinyl)sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135388427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).