N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide

C24H23BrF3N7O2 — CID 59496517

About N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide

N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide (PubChem CID 59496517) has the molecular formula C24H23BrF3N7O2 and a molecular weight of 578.39 g/mol. Its IUPAC name is N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide
• PubChem CID: 59496517
• Molecular Formula: C24H23BrF3N7O2
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.10
• IUPAC Name: N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide
• SMILES: CN(C)c1ncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(Br)cc4C(F)(F)F)cn3)CC2)cn1
• InChI: InChI=1S/C24H23BrF3N7O2/c1-35(2)22-31-10-14(11-32-22)20(36)34-23(7-8-23)21(37)30-12-16-4-5-17(13-29-16)33-19-6-3-15(25)9-18(19)24(26,27)28/h3-6,9-11,13,33H,7-8,12H2,1-2H3,(H,30,37)(H,34,36)
• InChIKey: KEEMVRVBZCOQFF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide (CID 59496517) is N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide is CN(C)c1ncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(Br)cc4C(F)(F)F)cn3)CC2)cn1.

What is the InChIKey of N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide?

The InChIKey is KEEMVRVBZCOQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N7O2/c1-35(2)22-31-10-14(11-32-22)20(36)34-23(7-8-23)21(37)30-12-16-4-5-17(13-29-16)33-19-6-3-15(25)9-18(19)24(26,27)28/h3-6,9-11,13,33H,7-8,12H2,1-2H3,(H,30,37)(H,34,36).

What are the key properties of N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide?

N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide has a molecular weight of 578.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59496517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).