1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione

C24H20FN9O2 — CID 5279794

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c2ccccc2n1
InChIInChI=1S/C24H20FN9O2/c1-14-29-18-5-3-2-4-15(18)22(30-14)32-8-10-33(11-9-32)24(36)21(35)16-12-26-20-19(16)17(25)13-27-23(20)34-7-6-28-31-34/h2-7,12-13,26H,8-11H2,1H3
InChIKeyOCPNBOZYLIOKCS-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.07
Rot. Bonds4

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 5279794) has the molecular formula C24H20FN9O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID5279794
Molecular FormulaC24H20FN9O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c2ccccc2n1
InChIInChI=1S/C24H20FN9O2/c1-14-29-18-5-3-2-4-15(18)22(30-14)32-8-10-33(11-9-32)24(36)21(35)16-12-26-20-19(16)17(25)13-27-23(20)34-7-6-28-31-34/h2-7,12-13,26H,8-11H2,1H3
InChIKeyOCPNBOZYLIOKCS-UHFFFAOYSA-N
XLogP2.07
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione (CID 5279794) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione is Cc1nc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c2ccccc2n1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is OCPNBOZYLIOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN9O2/c1-14-29-18-5-3-2-4-15(18)22(30-14)32-8-10-33(11-9-32)24(36)21(35)16-12-26-20-19(16)17(25)13-27-23(20)34-7-6-28-31-34/h2-7,12-13,26H,8-11H2,1H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 485.48 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5279794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).