methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate

C33H40FN5O3 — CID 170606420

About methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate

methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate (PubChem CID 170606420) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate
• PubChem CID: 170606420
• Molecular Formula: C33H40FN5O3
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.31
• IUPAC Name: methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)c1ccc(N2CCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(C)c(F)c3)C(C)(C)C2)nc1
• InChI: InChI=1S/C33H40FN5O3/c1-21-9-11-23(17-24(21)34)38-19-31(2,3)28-26(38)13-12-25(36-28)29(40)39-16-15-37(20-32(39,4)5)27-14-10-22(18-35-27)33(6,7)30(41)42-8/h9-14,17-18H,15-16,19-20H2,1-8H3
• InChIKey: AVLMAISNUTVLTP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate?

The IUPAC name of methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate (CID 170606420) is methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(N2CCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(C)c(F)c3)C(C)(C)C2)nc1.

What is the InChIKey of methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate?

The InChIKey is AVLMAISNUTVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O3/c1-21-9-11-23(17-24(21)34)38-19-31(2,3)28-26(38)13-12-25(36-28)29(40)39-16-15-37(20-32(39,4)5)27-14-10-22(18-35-27)33(6,7)30(41)42-8/h9-14,17-18H,15-16,19-20H2,1-8H3.

What are the key properties of methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate?

methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate has a molecular weight of 573.71 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 170606420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).