3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol

C30H34N8O2 — CID 130431161

IUPAC3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol
SMILESNc1cc(C(CCN[C@@H]2C[C@@H](Cc3ccccc3)[C@H](O)C2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C30H34N8O2/c31-28-15-26(29-30(34-28)36-37-35-29)25(22-16-33-38(18-22)17-20-7-4-8-24(39)12-20)9-10-32-23-13-21(27(40)14-23)11-19-5-2-1-3-6-19/h1-8,12,15-16,18,21,23,25,27,32,39-40H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25?,27-/m1/s1
InChIKeyZLKKFNXZXJVGOZ-BLIAZJRJSA-N
MW538.66 g/mol
LogP3.38
Rot. Bonds10

About 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol

3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol (PubChem CID 130431161) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol
PubChem CID130431161
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Name3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol
SMILESNc1cc(C(CCN[C@@H]2C[C@@H](Cc3ccccc3)[C@H](O)C2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C30H34N8O2/c31-28-15-26(29-30(34-28)36-37-35-29)25(22-16-33-38(18-22)17-20-7-4-8-24(39)12-20)9-10-32-23-13-21(27(40)14-23)11-19-5-2-1-3-6-19/h1-8,12,15-16,18,21,23,25,27,32,39-40H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25?,27-/m1/s1
InChIKeyZLKKFNXZXJVGOZ-BLIAZJRJSA-N
XLogP3.38
TPSA150.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol (CID 130431161) is 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol is Nc1cc(C(CCN[C@@H]2C[C@@H](Cc3ccccc3)[C@H](O)C2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1.
What is the InChIKey of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol?
The InChIKey is ZLKKFNXZXJVGOZ-BLIAZJRJSA-N. The full InChI is InChI=1S/C30H34N8O2/c31-28-15-26(29-30(34-28)36-37-35-29)25(22-16-33-38(18-22)17-20-7-4-8-24(39)12-20)9-10-32-23-13-21(27(40)14-23)11-19-5-2-1-3-6-19/h1-8,12,15-16,18,21,23,25,27,32,39-40H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25?,27-/m1/s1.
What are the key properties of 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol?
3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol has a molecular weight of 538.66 g/mol, XLogP of 3.38, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3R,4R)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]methyl]phenol is sourced from PubChem (CID 130431161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).