1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C25H23ClN6O3 — CID 5280228

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1cc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n[nH]1
InChIInChI=1S/C25H23ClN6O3/c1-14-10-19(30-29-14)17-11-20(26)28-22-18(12-27-21(17)22)23(33)25(35)32-9-8-31(13-15(32)2)24(34)16-6-4-3-5-7-16/h3-7,10-12,15,27H,8-9,13H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyXHKYZCUAFNWNJB-OAHLLOKOSA-N
MW490.95 g/mol
LogP3.47
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280228) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280228
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESCc1cc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n[nH]1
InChIInChI=1S/C25H23ClN6O3/c1-14-10-19(30-29-14)17-11-20(26)28-22-18(12-27-21(17)22)23(33)25(35)32-9-8-31(13-15(32)2)24(34)16-6-4-3-5-7-16/h3-7,10-12,15,27H,8-9,13H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyXHKYZCUAFNWNJB-OAHLLOKOSA-N
XLogP3.47
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 5280228) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1cc(-c2cc(Cl)nc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)n[nH]1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is XHKYZCUAFNWNJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-14-10-19(30-29-14)17-11-20(26)28-22-18(12-27-21(17)22)23(33)25(35)32-9-8-31(13-15(32)2)24(34)16-6-4-3-5-7-16/h3-7,10-12,15,27H,8-9,13H2,1-2H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 490.95 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).