methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C22H23F3N4O4 — CID 45163694

About methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163694) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45163694
• Molecular Formula: C22H23F3N4O4
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.17
• IUPAC Name: methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NC(C)CC(F)(F)F)cnc2n1C
• InChI: InChI=1S/C22H23F3N4O4/c1-12(10-22(23,24)25)27-14-9-16-17(18(21(31)33-4)29(2)19(16)26-11-14)28-20(30)13-5-7-15(32-3)8-6-13/h5-9,11-12,27H,10H2,1-4H3,(H,28,30)
• InChIKey: DLSCZYSEMNDNBQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163694) is methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NC(C)CC(F)(F)F)cnc2n1C.

What is the InChIKey of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is DLSCZYSEMNDNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-12(10-22(23,24)25)27-14-9-16-17(18(21(31)33-4)29(2)19(16)26-11-14)28-20(30)13-5-7-15(32-3)8-6-13/h5-9,11-12,27H,10H2,1-4H3,(H,28,30).

What are the key properties of methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).