methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C32H34F3N5O4 — CID 118558232

About methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 118558232) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 118558232
• Molecular Formula: C32H34F3N5O4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.26
• IUPAC Name: methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(COc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C32H34F3N5O4/c1-19-5-8-24(14-28(19)44-18-20-11-23-13-27(31(42)43-4)38-29(23)36-15-20)37-30(41)21-6-7-22(26(12-21)32(33,34)35)16-40-10-9-25(17-40)39(2)3/h5-8,11-15,25H,9-10,16-18H2,1-4H3,(H,36,38)(H,37,41)
• InChIKey: MYHREBUEUYXJGH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 118558232) is methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(COc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.

What is the InChIKey of methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is MYHREBUEUYXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-19-5-8-24(14-28(19)44-18-20-11-23-13-27(31(42)43-4)38-29(23)36-15-20)37-30(41)21-6-7-22(26(12-21)32(33,34)35)16-40-10-9-25(17-40)39(2)3/h5-8,11-15,25H,9-10,16-18H2,1-4H3,(H,36,38)(H,37,41).

What are the key properties of methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 609.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118558232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).