methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C31H32F3N5O4 — CID 76900809

About methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76900809) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 76900809
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CCC(O)CC5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C31H32F3N5O4/c1-18-3-6-23(12-22(18)15-35-24-11-21-14-27(30(42)43-2)38-28(21)36-16-24)37-29(41)19-4-5-20(26(13-19)31(32,33)34)17-39-9-7-25(40)8-10-39/h3-6,11-14,16,25,35,40H,7-10,15,17H2,1-2H3,(H,36,38)(H,37,41)
• InChIKey: IOBWKXGVAVTODD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76900809) is methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CCC(O)CC5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.

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

The InChIKey is IOBWKXGVAVTODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-18-3-6-23(12-22(18)15-35-24-11-21-14-27(30(42)43-2)38-28(21)36-16-24)37-29(41)19-4-5-20(26(13-19)31(32,33)34)17-39-9-7-25(40)8-10-39/h3-6,11-14,16,25,35,40H,7-10,15,17H2,1-2H3,(H,36,38)(H,37,41).

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

methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 595.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76900809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).