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

C22H24N8O2 — CID 139365631

IUPAC3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide
SMILESO=C(CCOc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)NC1CCNC1
InChIInChI=1S/C22H24N8O2/c31-20(25-17-7-9-23-13-17)8-10-32-18-4-1-14(2-5-18)21-27-22(30-29-21)26-16-3-6-19-15(11-16)12-24-28-19/h1-6,11-12,17,23H,7-10,13H2,(H,24,28)(H,25,31)(H2,26,27,29,30)
InChIKeyKJDANXNETYZIFA-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.34
Rot. Bonds8

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

3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide (PubChem CID 139365631) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide.

Molecular Properties

Compound Name3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide
PubChem CID139365631
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide
SMILESO=C(CCOc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)NC1CCNC1
InChIInChI=1S/C22H24N8O2/c31-20(25-17-7-9-23-13-17)8-10-32-18-4-1-14(2-5-18)21-27-22(30-29-21)26-16-3-6-19-15(11-16)12-24-28-19/h1-6,11-12,17,23H,7-10,13H2,(H,24,28)(H,25,31)(H2,26,27,29,30)
InChIKeyKJDANXNETYZIFA-UHFFFAOYSA-N
XLogP2.34
TPSA132.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
CID 153329044
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
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365719
3-(4-propan-2-ylphenoxy)-N-pyrrolidin-3-ylpropanamide
CID 119450421
3-(4-methoxyphenoxy)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119424848
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365624
2-(4-methylphenoxy)-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 94803257
N-cyclopropyl-2-[3-fluoro-5-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenoxy]acetamide
CID 90095583
3-[3-oxo-3-(pyrrolidin-3-ylamino)propoxy]benzamide
CID 119454270
2-(1H-indazol-5-ylamino)-N-piperidin-4-ylbenzamide
CID 22933442
2-(4-methylphenoxy)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450091
N-[8-(2-phenoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-indazol-5-amine
CID 18447422

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide?
The IUPAC name of 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide (CID 139365631) is 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide.
What is the SMILES notation for 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide?
The canonical SMILES for 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide is O=C(CCOc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)NC1CCNC1.
What is the InChIKey of 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide?
The InChIKey is KJDANXNETYZIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c31-20(25-17-7-9-23-13-17)8-10-32-18-4-1-14(2-5-18)21-27-22(30-29-21)26-16-3-6-19-15(11-16)12-24-28-19/h1-6,11-12,17,23H,7-10,13H2,(H,24,28)(H,25,31)(H2,26,27,29,30).
What are the key properties of 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide?
3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide has a molecular weight of 432.49 g/mol, XLogP of 2.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide is sourced from PubChem (CID 139365631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).