3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C20H22FN7O3 — CID 126678981

IUPAC3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESNc1cc(OCc2cc(C(=O)NCCCN3CCCC3=O)ccc2F)c2n[nH]nc2n1
InChIInChI=1S/C20H22FN7O3/c21-14-5-4-12(20(30)23-6-2-8-28-7-1-3-17(28)29)9-13(14)11-31-15-10-16(22)24-19-18(15)25-27-26-19/h4-5,9-10H,1-3,6-8,11H2,(H,23,30)(H3,22,24,25,26,27)
InChIKeyUFUWIZJCAXYBOX-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.40
Rot. Bonds8

About 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 126678981) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID126678981
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESNc1cc(OCc2cc(C(=O)NCCCN3CCCC3=O)ccc2F)c2n[nH]nc2n1
InChIInChI=1S/C20H22FN7O3/c21-14-5-4-12(20(30)23-6-2-8-28-7-1-3-17(28)29)9-13(14)11-31-15-10-16(22)24-19-18(15)25-27-26-19/h4-5,9-10H,1-3,6-8,11H2,(H,23,30)(H3,22,24,25,26,27)
InChIKeyUFUWIZJCAXYBOX-UHFFFAOYSA-N
XLogP1.40
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-diaminopyrimidin-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 122569048
6-amino-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 143798014
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
2,3-bis(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 22588028
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-4-carboxamide
CID 117094373
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
4-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 18161251
3-chloro-4-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 90650238
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-benzothiadiazole-5-carboxamide
CID 6620451
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
4-bromo-3,5-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 36839856

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 126678981) is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is Nc1cc(OCc2cc(C(=O)NCCCN3CCCC3=O)ccc2F)c2n[nH]nc2n1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is UFUWIZJCAXYBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O3/c21-14-5-4-12(20(30)23-6-2-8-28-7-1-3-17(28)29)9-13(14)11-31-15-10-16(22)24-19-18(15)25-27-26-19/h4-5,9-10H,1-3,6-8,11H2,(H,23,30)(H3,22,24,25,26,27).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 427.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 126678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).