N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide

C25H23F3N8O3S — CID 71592879

About N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide

N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 71592879) has the molecular formula C25H23F3N8O3S and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 71592879
• Molecular Formula: C25H23F3N8O3S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.16
• IUPAC Name: N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5CC5)nc4)ccc3n2)cc1
• InChI: InChI=1S/C25H23F3N8O3S/c26-25(27,28)13-32-22-21-19(34-24(36-22)31-11-14-1-6-17(7-2-14)40(29,38)39)9-8-18(33-21)16-5-10-20(30-12-16)35-23(37)15-3-4-15/h1-2,5-10,12,15H,3-4,11,13H2,(H2,29,38,39)(H,30,35,37)(H2,31,32,34,36)
• InChIKey: MBZNTBPCFBHILX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 164.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide (CID 71592879) is N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide is NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5CC5)nc4)ccc3n2)cc1.

What is the InChIKey of N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is MBZNTBPCFBHILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O3S/c26-25(27,28)13-32-22-21-19(34-24(36-22)31-11-14-1-6-17(7-2-14)40(29,38)39)9-8-18(33-21)16-5-10-20(30-12-16)35-23(37)15-3-4-15/h1-2,5-10,12,15H,3-4,11,13H2,(H2,29,38,39)(H,30,35,37)(H2,31,32,34,36).

What are the key properties of N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide?

N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 572.57 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 71592879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).