1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione

C25H22N10O4S — CID 59511517

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccnc4C(=O)c4nccs4)CC3)c12
InChIInChI=1S/C25H22N10O4S/c1-14-31-13-35(32-14)23-18-17(16(39-2)12-30-23)15(11-29-18)20(36)25(38)34-8-6-33(7-9-34)22-19(26-3-4-27-22)21(37)24-28-5-10-40-24/h3-5,10-13,29H,6-9H2,1-2H3
InChIKeyZFSKGHLETCLQFB-UHFFFAOYSA-N
MW558.58 g/mol
LogP1.47
Rot. Bonds7

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511517) has the molecular formula C25H22N10O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione
PubChem CID59511517
Molecular FormulaC25H22N10O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccnc4C(=O)c4nccs4)CC3)c12
InChIInChI=1S/C25H22N10O4S/c1-14-31-13-35(32-14)23-18-17(16(39-2)12-30-23)15(11-29-18)20(36)25(38)34-8-6-33(7-9-34)22-19(26-3-4-27-22)21(37)24-28-5-10-40-24/h3-5,10-13,29H,6-9H2,1-2H3
InChIKeyZFSKGHLETCLQFB-UHFFFAOYSA-N
XLogP1.47
TPSA164.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione (CID 59511517) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccnc4C(=O)c4nccs4)CC3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is ZFSKGHLETCLQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N10O4S/c1-14-31-13-35(32-14)23-18-17(16(39-2)12-30-23)15(11-29-18)20(36)25(38)34-8-6-33(7-9-34)22-19(26-3-4-27-22)21(37)24-28-5-10-40-24/h3-5,10-13,29H,6-9H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 558.58 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[3-(1,3-thiazole-2-carbonyl)pyrazin-2-yl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).