6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine

C42H46Cl2F2N8O3 — CID 159574432

About 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine

6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine (PubChem CID 159574432) has the molecular formula C42H46Cl2F2N8O3 and a molecular weight of 819.79 g/mol. Its IUPAC name is 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine.

Molecular Properties

• Compound Name: 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
• PubChem CID: 159574432
• Molecular Formula: C42H46Cl2F2N8O3
• Molecular Weight: 819.79 g/mol
• Exact Mass: 818.30
• IUPAC Name: 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2cc[nH]c2cc1Cl.O=C(O)c1nc2cc[nH]c2cc1Cl
• InChI: InChI=1S/C21H22ClFN4O.C13H19FN2.C8H5ClN2O2/c1-13-11-27(14(2)10-26(13)12-15-3-5-16(23)6-4-15)21(28)20-17(22)9-19-18(25-20)7-8-24-19;1-10-8-16(11(2)7-15-10)9-12-3-5-13(14)6-4-12;9-4-3-6-5(1-2-10-6)11-7(4)8(12)13/h3-9,13-14,24H,10-12H2,1-2H3;3-6,10-11,15H,7-9H2,1-2H3;1-3,10H,(H,12,13)/t13-,14+;10-,11+;/m01./s1
• InChIKey: MIFKRLMYYZXFRC-UFIGCPDTSA-N
• XLogP: 8.01
• TPSA: 133.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.79
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine?

The IUPAC name of 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine (CID 159574432) is 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine.

What is the SMILES notation for 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine?

The canonical SMILES for 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1nc2cc[nH]c2cc1Cl.O=C(O)c1nc2cc[nH]c2cc1Cl.

What is the InChIKey of 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine?

The InChIKey is MIFKRLMYYZXFRC-UFIGCPDTSA-N. The full InChI is InChI=1S/C21H22ClFN4O.C13H19FN2.C8H5ClN2O2/c1-13-11-27(14(2)10-26(13)12-15-3-5-16(23)6-4-15)21(28)20-17(22)9-19-18(25-20)7-8-24-19;1-10-8-16(11(2)7-15-10)9-12-3-5-13(14)6-4-12;9-4-3-6-5(1-2-10-6)11-7(4)8(12)13/h3-9,13-14,24H,10-12H2,1-2H3;3-6,10-11,15H,7-9H2,1-2H3;1-3,10H,(H,12,13)/t13-,14+;10-,11+;/m01./s1.

What are the key properties of 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine?

6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine has a molecular weight of 819.79 g/mol, XLogP of 8.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid;(6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone;(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 159574432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).