4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C33H26F3N9O3 — CID 11262297

About 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11262297) has the molecular formula C33H26F3N9O3 and a molecular weight of 653.63 g/mol. Its IUPAC name is 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 11262297
• Molecular Formula: C33H26F3N9O3
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.21
• IUPAC Name: 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6ccc(C(N)=O)cc6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C33H26F3N9O3/c1-18-3-6-24(42-31(47)21-11-22(33(34,35)36)13-25(12-21)44-15-19(2)40-17-44)14-27(18)43-32(48)45-10-9-26-29(38-16-39-30(26)45)41-23-7-4-20(5-8-23)28(37)46/h3-17H,1-2H3,(H2,37,46)(H,42,47)(H,43,48)(H,38,39,41)
• InChIKey: DCJUMHHRGCOKRZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 161.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11262297) is 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6ccc(C(N)=O)cc6)ncnc54)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is DCJUMHHRGCOKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N9O3/c1-18-3-6-24(42-31(47)21-11-22(33(34,35)36)13-25(12-21)44-15-19(2)40-17-44)14-27(18)43-32(48)45-10-9-26-29(38-16-39-30(26)45)41-23-7-4-20(5-8-23)28(37)46/h3-17H,1-2H3,(H2,37,46)(H,42,47)(H,43,48)(H,38,39,41).

What are the key properties of 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 653.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-carbamoylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11262297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).