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

C22H25FN8O3 — CID 57377797

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCN1CCCC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)C1
InChIInChI=1S/C22H25FN8O3/c1-28-5-2-3-14(13-28)21(33)29-7-9-30(10-8-29)22(34)19(32)15-11-24-18-17(15)16(23)12-25-20(18)31-6-4-26-27-31/h4,6,11-12,14,24H,2-3,5,7-10,13H2,1H3
InChIKeyHLJYALZBNVVRBA-UHFFFAOYSA-N
MW468.49 g/mol
LogP0.48
Rot. Bonds4

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-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-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 57377797) has the molecular formula C22H25FN8O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-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-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID57377797
Molecular FormulaC22H25FN8O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCN1CCCC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)C1
InChIInChI=1S/C22H25FN8O3/c1-28-5-2-3-14(13-28)21(33)29-7-9-30(10-8-29)22(34)19(32)15-11-24-18-17(15)16(23)12-25-20(18)31-6-4-26-27-31/h4,6,11-12,14,24H,2-3,5,7-10,13H2,1H3
InChIKeyHLJYALZBNVVRBA-UHFFFAOYSA-N
XLogP0.48
TPSA120.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 50.48
H-Bond Donors ≤ 51
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-(1-methylpiperidine-3-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-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 57377797) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-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-(1-methylpiperidine-3-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-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione is CN1CCCC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)C1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is HLJYALZBNVVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O3/c1-28-5-2-3-14(13-28)21(33)29-7-9-30(10-8-29)22(34)19(32)15-11-24-18-17(15)16(23)12-25-20(18)31-6-4-26-27-31/h4,6,11-12,14,24H,2-3,5,7-10,13H2,1H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-methylpiperidine-3-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-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 468.49 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 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-(1-methylpiperidine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 57377797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).