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

C27H28FN7O2 — CID 24875013

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN([C@H]2CCCC[C@H]2c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C27H28FN7O2/c28-21-17-30-26(35-11-10-31-32-35)24-23(21)20(16-29-24)25(36)27(37)34-14-12-33(13-15-34)22-9-5-4-8-19(22)18-6-2-1-3-7-18/h1-3,6-7,10-11,16-17,19,22,29H,4-5,8-9,12-15H2/t19-,22-/m0/s1
InChIKeyPANBDBPXXAPQSD-UGKGYDQZSA-N
MW501.57 g/mol
LogP3.34
Rot. Bonds5

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 24875013) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]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-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID24875013
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN([C@H]2CCCC[C@H]2c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C27H28FN7O2/c28-21-17-30-26(35-11-10-31-32-35)24-23(21)20(16-29-24)25(36)27(37)34-14-12-33(13-15-34)22-9-5-4-8-19(22)18-6-2-1-3-7-18/h1-3,6-7,10-11,16-17,19,22,29H,4-5,8-9,12-15H2/t19-,22-/m0/s1
InChIKeyPANBDBPXXAPQSD-UGKGYDQZSA-N
XLogP3.34
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1S,2S)-2-phenylcyclohexyl]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-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione (CID 24875013) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]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-[(1S,2S)-2-phenylcyclohexyl]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-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN([C@H]2CCCC[C@H]2c2ccccc2)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-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is PANBDBPXXAPQSD-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H28FN7O2/c28-21-17-30-26(35-11-10-31-32-35)24-23(21)20(16-29-24)25(36)27(37)34-14-12-33(13-15-34)22-9-5-4-8-19(22)18-6-2-1-3-7-18/h1-3,6-7,10-11,16-17,19,22,29H,4-5,8-9,12-15H2/t19-,22-/m0/s1.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 501.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(1S,2S)-2-phenylcyclohexyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24875013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).