2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide

C21H22N8O2 — CID 153329044

IUPAC2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
SMILESO=C(COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)NC1CCNC1
InChIInChI=1S/C21H22N8O2/c30-19(24-16-7-8-22-11-16)12-31-17-4-1-13(2-5-17)20-26-21(29-28-20)25-15-3-6-18-14(9-15)10-23-27-18/h1-6,9-10,16,22H,7-8,11-12H2,(H,23,27)(H,24,30)(H2,25,26,28,29)
InChIKeyLRBCWIWQCLWUSE-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.95
Rot. Bonds7

About 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide

2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide (PubChem CID 153329044) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
PubChem CID153329044
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
SMILESO=C(COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)NC1CCNC1
InChIInChI=1S/C21H22N8O2/c30-19(24-16-7-8-22-11-16)12-31-17-4-1-13(2-5-17)20-26-21(29-28-20)25-15-3-6-18-14(9-15)10-23-27-18/h1-6,9-10,16,22H,7-8,11-12H2,(H,23,27)(H,24,30)(H2,25,26,28,29)
InChIKeyLRBCWIWQCLWUSE-UHFFFAOYSA-N
XLogP1.95
TPSA132.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide with MolForge

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Related Compounds

3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide
CID 139365631
2-(4-methylphenoxy)-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 94803257
2-(4-methylphenoxy)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450091
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365719
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365624
N-cyclopropyl-2-[3-fluoro-5-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenoxy]acetamide
CID 90095583
N-[5-[4-(2-aminoethoxy)phenyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-5-amine;N-cyclopentyl-2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]acetamide;N-cyclopropyl-2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]acetamide;2-[3-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide;2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid;3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylpropanamide;N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methyl-2H-indazol-5-amine
CID 167629022
4-[2-oxo-2-(pyrrolidin-3-ylamino)ethoxy]benzamide
CID 119451956
2-(4-ethylphenoxy)-N-pyrrolidin-3-ylacetamide
CID 119450074
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide
CID 139365715
2-(1H-indazol-5-ylamino)-N-piperidin-4-ylbenzamide
CID 22933442
2-(4-iodophenoxy)-N-piperidin-4-ylacetamide
CID 119389070

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide (CID 153329044) is 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide is O=C(COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)NC1CCNC1.
What is the InChIKey of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?
The InChIKey is LRBCWIWQCLWUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c30-19(24-16-7-8-22-11-16)12-31-17-4-1-13(2-5-17)20-26-21(29-28-20)25-15-3-6-18-14(9-15)10-23-27-18/h1-6,9-10,16,22H,7-8,11-12H2,(H,23,27)(H,24,30)(H2,25,26,28,29).
What are the key properties of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide?
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide has a molecular weight of 418.46 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 153329044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).