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

C32H33F3N6O4 — CID 68799169

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

methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 68799169) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-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-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 68799169
• Molecular Formula: C32H33F3N6O4
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.25
• IUPAC Name: methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C32H33F3N6O4/c1-18-5-8-22(14-25(18)30(43)38-23-11-21-13-27(31(44)45-4)39-28(21)36-15-23)37-29(42)19-6-7-20(26(12-19)32(33,34)35)16-41-10-9-24(17-41)40(2)3/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,36,39)(H,37,42)(H,38,43)
• InChIKey: NXIWKVKEGODGND-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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-methylbenzoyl]amino]-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-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 68799169) is methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-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-methylbenzoyl]amino]-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-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc(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-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is NXIWKVKEGODGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-18-5-8-22(14-25(18)30(43)38-23-11-21-13-27(31(44)45-4)39-28(21)36-15-23)37-29(42)19-6-7-20(26(12-19)32(33,34)35)16-41-10-9-24(17-41)40(2)3/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,36,39)(H,37,42)(H,38,43).

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

methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 622.65 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 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-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 68799169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).