1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H21FN6O4 — CID 15958855

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cc(F)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C24H21FN6O4/c1-35-18-13-27-22(31-14-16(25)11-28-31)20-19(18)17(12-26-20)21(32)24(34)30-9-7-29(8-10-30)23(33)15-5-3-2-4-6-15/h2-6,11-14,26H,7-10H2,1H3
InChIKeyFDWMRCRLAHALQM-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.06
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958855) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958855
Molecular FormulaC24H21FN6O4
Molecular Weight476.47 g/mol
Exact Mass476.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cc(F)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C24H21FN6O4/c1-35-18-13-27-22(31-14-16(25)11-28-31)20-19(18)17(12-26-20)21(32)24(34)30-9-7-29(8-10-30)23(33)15-5-3-2-4-6-15/h2-6,11-14,26H,7-10H2,1H3
InChIKeyFDWMRCRLAHALQM-UHFFFAOYSA-N
XLogP2.06
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958855) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cc(F)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is FDWMRCRLAHALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4/c1-35-18-13-27-22(31-14-16(25)11-28-31)20-19(18)17(12-26-20)21(32)24(34)30-9-7-29(8-10-30)23(33)15-5-3-2-4-6-15/h2-6,11-14,26H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 476.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).