3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde

C22H23FN8O4 — CID 57377906

IUPAC3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
SMILESO=CN1CCCC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)C1
InChIInChI=1S/C22H23FN8O4/c23-16-11-25-20(31-5-3-26-27-31)18-17(16)15(10-24-18)19(33)22(35)30-8-6-29(7-9-30)21(34)14-2-1-4-28(12-14)13-32/h3,5,10-11,13-14,24H,1-2,4,6-9,12H2
InChIKeyMXMZHCIYPYPXJG-UHFFFAOYSA-N
MW482.48 g/mol
LogP0.00
Rot. Bonds5

About 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde

3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde (PubChem CID 57377906) has the molecular formula C22H23FN8O4 and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
PubChem CID57377906
Molecular FormulaC22H23FN8O4
Molecular Weight482.48 g/mol
Exact Mass482.18
IUPAC Name3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
SMILESO=CN1CCCC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)C1
InChIInChI=1S/C22H23FN8O4/c23-16-11-25-20(31-5-3-26-27-31)18-17(16)15(10-24-18)19(33)22(35)30-8-6-29(7-9-30)21(34)14-2-1-4-28(12-14)13-32/h3,5,10-11,13-14,24H,1-2,4,6-9,12H2
InChIKeyMXMZHCIYPYPXJG-UHFFFAOYSA-N
XLogP0.00
TPSA137.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
The IUPAC name of 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde (CID 57377906) is 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde is O=CN1CCCC(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)C1.
What is the InChIKey of 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
The InChIKey is MXMZHCIYPYPXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O4/c23-16-11-25-20(31-5-3-26-27-31)18-17(16)15(10-24-18)19(33)22(35)30-8-6-29(7-9-30)21(34)14-2-1-4-28(12-14)13-32/h3,5,10-11,13-14,24H,1-2,4,6-9,12H2.
What are the key properties of 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?
3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde has a molecular weight of 482.48 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 57377906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).