methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

C28H31ClFN5O3S — CID 170606436

About methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 170606436) has the molecular formula C28H31ClFN5O3S and a molecular weight of 572.11 g/mol. Its IUPAC name is methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
• PubChem CID: 170606436
• Molecular Formula: C28H31ClFN5O3S
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.18
• IUPAC Name: methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(Cl)c(F)c3)C(C)(C)C2)sc1C
• InChI: InChI=1S/C28H31ClFN5O3S/c1-16-22(25(37)38-6)32-26(39-16)33-11-12-35(28(4,5)15-33)24(36)20-9-10-21-23(31-20)27(2,3)14-34(21)17-7-8-18(29)19(30)13-17/h7-10,13H,11-12,14-15H2,1-6H3
• InChIKey: CNGLPTNOAFSFLX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 78.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 170606436) is methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(Cl)c(F)c3)C(C)(C)C2)sc1C.

What is the InChIKey of methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?

The InChIKey is CNGLPTNOAFSFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3S/c1-16-22(25(37)38-6)32-26(39-16)33-11-12-35(28(4,5)15-33)24(36)20-9-10-21-23(31-20)27(2,3)14-34(21)17-7-8-18(29)19(30)13-17/h7-10,13H,11-12,14-15H2,1-6H3.

What are the key properties of methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?

methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170606436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).