1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione

C25H31FN8O3 — CID 67963451

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC1(C)CC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)CC(C)(C)N1
InChIInChI=1S/C25H31FN8O3/c1-24(2)11-15(12-25(3,4)30-24)22(36)32-7-9-33(10-8-32)23(37)20(35)16-13-27-19-18(16)17(26)14-28-21(19)34-6-5-29-31-34/h5-6,13-15,27,30H,7-12H2,1-4H3
InChIKeyNOKCXXHGUPYUJQ-UHFFFAOYSA-N
MW510.57 g/mol
LogP1.69
Rot. Bonds4

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 67963451) has the molecular formula C25H31FN8O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)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-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID67963451
Molecular FormulaC25H31FN8O3
Molecular Weight510.57 g/mol
Exact Mass510.25
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC1(C)CC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)CC(C)(C)N1
InChIInChI=1S/C25H31FN8O3/c1-24(2)11-15(12-25(3,4)30-24)22(36)32-7-9-33(10-8-32)23(37)20(35)16-13-27-19-18(16)17(26)14-28-21(19)34-6-5-29-31-34/h5-6,13-15,27,30H,7-12H2,1-4H3
InChIKeyNOKCXXHGUPYUJQ-UHFFFAOYSA-N
XLogP1.69
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,2,6,6-tetramethylpiperidine-4-carbonyl)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-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 67963451) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)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-(2,2,6,6-tetramethylpiperidine-4-carbonyl)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-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is CC1(C)CC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)CC(C)(C)N1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is NOKCXXHGUPYUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O3/c1-24(2)11-15(12-25(3,4)30-24)22(36)32-7-9-33(10-8-32)23(37)20(35)16-13-27-19-18(16)17(26)14-28-21(19)34-6-5-29-31-34/h5-6,13-15,27,30H,7-12H2,1-4H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 510.57 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 67963451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).