4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide

C29H24ClF6N7O3S — CID 44622555

About 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide

4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide (PubChem CID 44622555) has the molecular formula C29H24ClF6N7O3S and a molecular weight of 700.07 g/mol. Its IUPAC name is 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide
• PubChem CID: 44622555
• Molecular Formula: C29H24ClF6N7O3S
• Molecular Weight: 700.07 g/mol
• Exact Mass: 699.13
• IUPAC Name: 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide
• SMILES: NS(=O)(=O)c1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(C(=O)NC5(C(F)(F)F)CC5)cc4)ccc3n2)c1
• InChI: InChI=1S/C29H24ClF6N7O3S/c30-18-11-15(12-19(13-18)47(37,45)46)14-38-25-40-21-6-5-20(39-22(21)23(41-25)42-26(7-8-26)28(31,32)33)16-1-3-17(4-2-16)24(44)43-27(9-10-27)29(34,35)36/h1-6,11-13H,7-10,14H2,(H,43,44)(H2,37,45,46)(H2,38,40,41,42)
• InChIKey: SKXXALURXYJPRM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 151.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.07
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

The IUPAC name of 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide (CID 44622555) is 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide.

What is the SMILES notation for 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

The canonical SMILES for 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide is NS(=O)(=O)c1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(C(=O)NC5(C(F)(F)F)CC5)cc4)ccc3n2)c1.

What is the InChIKey of 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

The InChIKey is SKXXALURXYJPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF6N7O3S/c30-18-11-15(12-19(13-18)47(37,45)46)14-38-25-40-21-6-5-20(39-22(21)23(41-25)42-26(7-8-26)28(31,32)33)16-1-3-17(4-2-16)24(44)43-27(9-10-27)29(34,35)36/h1-6,11-13H,7-10,14H2,(H,43,44)(H2,37,45,46)(H2,38,40,41,42).

What are the key properties of 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide?

4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide has a molecular weight of 700.07 g/mol, XLogP of 5.94, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide is sourced from PubChem (CID 44622555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).