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

C31H27FN6O4 — CID 71026028

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2ccc(-c3ccc(CF)cc3)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C31H27FN6O4/c1-42-25-19-34-29(38-12-11-24(35-38)21-9-7-20(17-32)8-10-21)27-26(25)23(18-33-27)28(39)31(41)37-15-13-36(14-16-37)30(40)22-5-3-2-4-6-22/h2-12,18-19,33H,13-17H2,1H3
InChIKeyOCPSNSIMJKCRNM-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.06
Rot. Bonds7

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

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71026028) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-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-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID71026028
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2ccc(-c3ccc(CF)cc3)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C31H27FN6O4/c1-42-25-19-34-29(38-12-11-24(35-38)21-9-7-20(17-32)8-10-21)27-26(25)23(18-33-27)28(39)31(41)37-15-13-36(14-16-37)30(40)22-5-3-2-4-6-22/h2-12,18-19,33H,13-17H2,1H3
InChIKeyOCPSNSIMJKCRNM-UHFFFAOYSA-N
XLogP4.06
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.06
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-[3-[4-(fluoromethyl)phenyl]pyrazol-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-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 71026028) is 1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-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-[3-[4-(fluoromethyl)phenyl]pyrazol-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-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccc(-c3ccc(CF)cc3)n2)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-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is OCPSNSIMJKCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-42-25-19-34-29(38-12-11-24(35-38)21-9-7-20(17-32)8-10-21)27-26(25)23(18-33-27)28(39)31(41)37-15-13-36(14-16-37)30(40)22-5-3-2-4-6-22/h2-12,18-19,33H,13-17H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 566.59 g/mol, XLogP of 4.06, 7 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-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71026028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).