[4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C21H22N8O2 — CID 126649705

IUPAC[4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1cc(Cc2cnn(Cc3ccc(C(=O)N4CCC(O)C4)cc3)c2)c2n[nH]nc2n1
InChIInChI=1S/C21H22N8O2/c22-18-8-16(19-20(24-18)26-27-25-19)7-14-9-23-29(11-14)10-13-1-3-15(4-2-13)21(31)28-6-5-17(30)12-28/h1-4,8-9,11,17,30H,5-7,10,12H2,(H3,22,24,25,26,27)
InChIKeyIVVMLZINJGQXLW-UHFFFAOYSA-N
MW418.46 g/mol
LogP0.98
Rot. Bonds5

About [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 126649705) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID126649705
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name[4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESNc1cc(Cc2cnn(Cc3ccc(C(=O)N4CCC(O)C4)cc3)c2)c2n[nH]nc2n1
InChIInChI=1S/C21H22N8O2/c22-18-8-16(19-20(24-18)26-27-25-19)7-14-9-23-29(11-14)10-13-1-3-15(4-2-13)21(31)28-6-5-17(30)12-28/h1-4,8-9,11,17,30H,5-7,10,12H2,(H3,22,24,25,26,27)
InChIKeyIVVMLZINJGQXLW-UHFFFAOYSA-N
XLogP0.98
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone with MolForge

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Related Compounds

7-[[1-[(3-pyridin-3-ylphenyl)methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126675532
(3-hydroxypiperidin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 110883852
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
(3-hydroxypyrrolidin-1-yl)-(1H-indazol-5-yl)methanone
CID 62916238
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792
1-[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 35524429
N-[[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 62917587
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 35323177
(3-hydroxypyrrolidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922153
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 45147653

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 126649705) is [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is Nc1cc(Cc2cnn(Cc3ccc(C(=O)N4CCC(O)C4)cc3)c2)c2n[nH]nc2n1.
What is the InChIKey of [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is IVVMLZINJGQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c22-18-8-16(19-20(24-18)26-27-25-19)7-14-9-23-29(11-14)10-13-1-3-15(4-2-13)21(31)28-6-5-17(30)12-28/h1-4,8-9,11,17,30H,5-7,10,12H2,(H3,22,24,25,26,27).
What are the key properties of [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 418.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 126649705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).