1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione

C26H27FN8O4 — CID 16729465

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(/C(=N/CCOCCO)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C26H27FN8O4/c27-20-17-30-25(35-8-6-31-32-35)22-21(20)19(16-29-22)23(37)26(38)34-11-9-33(10-12-34)24(18-4-2-1-3-5-18)28-7-14-39-15-13-36/h1-6,8,16-17,29,36H,7,9-15H2/b28-24+
InChIKeyFXFXKYAZMFJNNB-ZZIIXHQDSA-N
MW534.55 g/mol
LogP1.07
Rot. Bonds9

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 16729465) has the molecular formula C26H27FN8O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]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-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID16729465
Molecular FormulaC26H27FN8O4
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(/C(=N/CCOCCO)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C26H27FN8O4/c27-20-17-30-25(35-8-6-31-32-35)22-21(20)19(16-29-22)23(37)26(38)34-11-9-33(10-12-34)24(18-4-2-1-3-5-18)28-7-14-39-15-13-36/h1-6,8,16-17,29,36H,7,9-15H2/b28-24+
InChIKeyFXFXKYAZMFJNNB-ZZIIXHQDSA-N
XLogP1.07
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]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-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione (CID 16729465) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]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-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]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-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(/C(=N/CCOCCO)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is FXFXKYAZMFJNNB-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H27FN8O4/c27-20-17-30-25(35-8-6-31-32-35)22-21(20)19(16-29-22)23(37)26(38)34-11-9-33(10-12-34)24(18-4-2-1-3-5-18)28-7-14-39-15-13-36/h1-6,8,16-17,29,36H,7,9-15H2/b28-24+.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 534.55 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 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-[N-[2-(2-hydroxyethoxy)ethyl]-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 16729465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).