1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione

C29H24N6O3S — CID 5279897

IUPAC1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nccs4)CC3)c12
InChIInChI=1S/C29H24N6O3S/c1-38-22-17-34-25(21-16-30-9-10-31-21)26-24(22)20(15-33-26)27(36)29(37)35-12-7-19(8-13-35)23(28-32-11-14-39-28)18-5-3-2-4-6-18/h2-6,9-11,14-17,33H,7-8,12-13H2,1H3
InChIKeyPGVFYZPSXGTKET-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.79
Rot. Bonds6

About 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (PubChem CID 5279897) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
PubChem CID5279897
Molecular FormulaC29H24N6O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC Name1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nccs4)CC3)c12
InChIInChI=1S/C29H24N6O3S/c1-38-22-17-34-25(21-16-30-9-10-31-21)26-24(22)20(15-33-26)27(36)29(37)35-12-7-19(8-13-35)23(28-32-11-14-39-28)18-5-3-2-4-6-18/h2-6,9-11,14-17,33H,7-8,12-13H2,1H3
InChIKeyPGVFYZPSXGTKET-UHFFFAOYSA-N
XLogP4.79
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione (CID 5279897) is 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nccs4)CC3)c12.
What is the InChIKey of 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is PGVFYZPSXGTKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-38-22-17-34-25(21-16-30-9-10-31-21)26-24(22)20(15-33-26)27(36)29(37)35-12-7-19(8-13-35)23(28-32-11-14-39-28)18-5-3-2-4-6-18/h2-6,9-11,14-17,33H,7-8,12-13H2,1H3.
What are the key properties of 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione?
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 536.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-2-yl)methylidene]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).