(3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol

C29H32N8O2 — CID 130431121

About (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol

(3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol (PubChem CID 130431121) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol
• PubChem CID: 130431121
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol
• SMILES: Nc1cc(C(CCN2C[C@H](Cc3ccccc3)[C@@H](O)C2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1
• InChI: InChI=1S/C29H32N8O2/c30-27-13-25(28-29(32-27)34-35-33-28)24(22-14-31-37(17-22)15-20-7-4-8-23(38)12-20)9-10-36-16-21(26(39)18-36)11-19-5-2-1-3-6-19/h1-8,12-14,17,21,24,26,38-39H,9-11,15-16,18H2,(H3,30,32,33,34,35)/t21-,24?,26-/m0/s1
• InChIKey: XBKUTVVRFAAYOB-USOGPTGWSA-N
• XLogP: 2.94
• TPSA: 142.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol?

The IUPAC name of (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol (CID 130431121) is (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol.

What is the SMILES notation for (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol?

The canonical SMILES for (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol is Nc1cc(C(CCN2C[C@H](Cc3ccccc3)[C@@H](O)C2)c2cnn(Cc3cccc(O)c3)c2)c2n[nH]nc2n1.

What is the InChIKey of (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol?

The InChIKey is XBKUTVVRFAAYOB-USOGPTGWSA-N. The full InChI is InChI=1S/C29H32N8O2/c30-27-13-25(28-29(32-27)34-35-33-28)24(22-14-31-37(17-22)15-20-7-4-8-23(38)12-20)9-10-36-16-21(26(39)18-36)11-19-5-2-1-3-6-19/h1-8,12-14,17,21,24,26,38-39H,9-11,15-16,18H2,(H3,30,32,33,34,35)/t21-,24?,26-/m0/s1.

What are the key properties of (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol?

(3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol has a molecular weight of 524.63 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[3-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[1-[(3-hydroxyphenyl)methyl]pyrazol-4-yl]propyl]-4-benzylpyrrolidin-3-ol is sourced from PubChem (CID 130431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).