7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

C30H34N8O — CID 138712597

About 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 138712597) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

• Compound Name: 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
• PubChem CID: 138712597
• Molecular Formula: C30H34N8O
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
• SMILES: Nc1cc(CCCN[C@H]2C[C@H](Cc3ccccc3)[C@H](Oc3cccc(Cn4cccn4)c3)C2)c2n[nH]nc2n1
• InChI: InChI=1S/C30H34N8O/c31-28-18-23(29-30(34-28)36-37-35-29)10-5-12-32-25-17-24(15-21-7-2-1-3-8-21)27(19-25)39-26-11-4-9-22(16-26)20-38-14-6-13-33-38/h1-4,6-9,11,13-14,16,18,24-25,27,32H,5,10,12,15,17,19-20H2,(H3,31,34,35,36,37)/t24-,25-,27+/m0/s1
• InChIKey: KOGQVZDXAFGPAW-OHSXHVKISA-N
• XLogP: 4.17
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?

The IUPAC name of 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 138712597) is 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine.

What is the SMILES notation for 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?

The canonical SMILES for 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(CCCN[C@H]2C[C@H](Cc3ccccc3)[C@H](Oc3cccc(Cn4cccn4)c3)C2)c2n[nH]nc2n1.

What is the InChIKey of 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?

The InChIKey is KOGQVZDXAFGPAW-OHSXHVKISA-N. The full InChI is InChI=1S/C30H34N8O/c31-28-18-23(29-30(34-28)36-37-35-29)10-5-12-32-25-17-24(15-21-7-2-1-3-8-21)27(19-25)39-26-11-4-9-22(16-26)20-38-14-6-13-33-38/h1-4,6-9,11,13-14,16,18,24-25,27,32H,5,10,12,15,17,19-20H2,(H3,31,34,35,36,37)/t24-,25-,27+/m0/s1.

What are the key properties of 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine?

7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 522.66 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[(1S,3S,4R)-3-benzyl-4-[3-(pyrazol-1-ylmethyl)phenoxy]cyclopentyl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 138712597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).