N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide

C28H28F4N8O3S — CID 24960752

About N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide

N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 24960752) has the molecular formula C28H28F4N8O3S and a molecular weight of 632.64 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide
• PubChem CID: 24960752
• Molecular Formula: C28H28F4N8O3S
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.19
• IUPAC Name: N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide
• SMILES: CN1CCC(C(=O)Nc2ccc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)cc2F)C1
• InChI: InChI=1S/C28H28F4N8O3S/c1-40-11-10-18(14-40)26(41)37-22-7-4-17(12-20(22)29)21-8-9-23-24(36-21)25(35-15-28(30,31)32)39-27(38-23)34-13-16-2-5-19(6-3-16)44(33,42)43/h2-9,12,18H,10-11,13-15H2,1H3,(H,37,41)(H2,33,42,43)(H2,34,35,38,39)
• InChIKey: MGWKXSHYBRUBHN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 155.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide (CID 24960752) is N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide is CN1CCC(C(=O)Nc2ccc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)cc2F)C1.

What is the InChIKey of N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide?

The InChIKey is MGWKXSHYBRUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O3S/c1-40-11-10-18(14-40)26(41)37-22-7-4-17(12-20(22)29)21-8-9-23-24(36-21)25(35-15-28(30,31)32)39-27(38-23)34-13-16-2-5-19(6-3-16)44(33,42)43/h2-9,12,18H,10-11,13-15H2,1H3,(H,37,41)(H2,33,42,43)(H2,34,35,38,39).

What are the key properties of N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide?

N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 632.64 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 24960752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).