4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

C30H33F2N9O5 — CID 163469220

About 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 163469220) has the molecular formula C30H33F2N9O5 and a molecular weight of 637.65 g/mol. Its IUPAC name is 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• PubChem CID: 163469220
• Molecular Formula: C30H33F2N9O5
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.26
• IUPAC Name: 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccc(F)cc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C30H33F2N9O5/c1-38-15-19(13-23(38)28(43)33-6-7-41-8-10-46-11-9-41)34-29(44)24-14-20(16-39(24)2)35-30(45)26-36-25(17-40(26)3)37-27(42)21-5-4-18(31)12-22(21)32/h4-5,12-17H,6-11H2,1-3H3,(H,33,43)(H,34,44)(H,35,45)(H,37,42)
• InChIKey: BVEKTYLAFCYNPT-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 156.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The IUPAC name of 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (CID 163469220) is 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

What is the SMILES notation for 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The canonical SMILES for 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccc(F)cc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1.

What is the InChIKey of 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The InChIKey is BVEKTYLAFCYNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O5/c1-38-15-19(13-23(38)28(43)33-6-7-41-8-10-46-11-9-41)34-29(44)24-14-20(16-39(24)2)35-30(45)26-36-25(17-40(26)3)37-27(42)21-5-4-18(31)12-22(21)32/h4-5,12-17H,6-11H2,1-3H3,(H,33,43)(H,34,44)(H,35,45)(H,37,42).

What are the key properties of 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 637.65 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 163469220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).