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

C28H29FN8O2 — CID 16729468

IUPAC1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(/C(=N/C2CCCCC2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C28H29FN8O2/c29-22-18-31-27(37-12-11-32-34-37)24-23(22)21(17-30-24)25(38)28(39)36-15-13-35(14-16-36)26(19-7-3-1-4-8-19)33-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17-18,20,30H,2,5-6,9-10,13-16H2/b33-26+
InChIKeyLXSOHMFJNPJODA-MHTZHOPKSA-N
MW528.59 g/mol
LogP3.39
Rot. Bonds5

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

1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 16729468) has the molecular formula C28H29FN8O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID16729468
Molecular FormulaC28H29FN8O2
Molecular Weight528.59 g/mol
Exact Mass528.24
IUPAC Name1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(/C(=N/C2CCCCC2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C28H29FN8O2/c29-22-18-31-27(37-12-11-32-34-37)24-23(22)21(17-30-24)25(38)28(39)36-15-13-35(14-16-36)26(19-7-3-1-4-8-19)33-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17-18,20,30H,2,5-6,9-10,13-16H2/b33-26+
InChIKeyLXSOHMFJNPJODA-MHTZHOPKSA-N
XLogP3.39
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 16729468) is 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(/C(=N/C2CCCCC2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is LXSOHMFJNPJODA-MHTZHOPKSA-N. The full InChI is InChI=1S/C28H29FN8O2/c29-22-18-31-27(37-12-11-32-34-37)24-23(22)21(17-30-24)25(38)28(39)36-15-13-35(14-16-36)26(19-7-3-1-4-8-19)33-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,17-18,20,30H,2,5-6,9-10,13-16H2/b33-26+.
What are the key properties of 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 528.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-cyclohexyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 16729468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).