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

C31H36N8O2 — CID 130431194

IUPAC3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol
SMILESNc1cc(C(CCN[C@H]2C[C@H](Cc3ccccc3)[C@@H](O)C2)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C31H36N8O2/c32-29-17-27(30-31(35-29)37-38-36-30)26(23-18-34-39(19-23)12-10-21-7-4-8-25(40)14-21)9-11-33-24-15-22(28(41)16-24)13-20-5-2-1-3-6-20/h1-8,14,17-19,22,24,26,28,33,40-41H,9-13,15-16H2,(H3,32,35,36,37,38)/t22-,24-,26?,28-/m0/s1
InChIKeyQYBGOXGAVZUBCS-HLBVATLKSA-N
MW552.68 g/mol
LogP3.57
Rot. Bonds11

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

3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol (PubChem CID 130431194) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol
PubChem CID130431194
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol
SMILESNc1cc(C(CCN[C@H]2C[C@H](Cc3ccccc3)[C@@H](O)C2)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C31H36N8O2/c32-29-17-27(30-31(35-29)37-38-36-30)26(23-18-34-39(19-23)12-10-21-7-4-8-25(40)14-21)9-11-33-24-15-22(28(41)16-24)13-20-5-2-1-3-6-20/h1-8,14,17-19,22,24,26,28,33,40-41H,9-13,15-16H2,(H3,32,35,36,37,38)/t22-,24-,26?,28-/m0/s1
InChIKeyQYBGOXGAVZUBCS-HLBVATLKSA-N
XLogP3.57
TPSA150.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol?
The IUPAC name of 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol (CID 130431194) is 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol is Nc1cc(C(CCN[C@H]2C[C@H](Cc3ccccc3)[C@@H](O)C2)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1.
What is the InChIKey of 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol?
The InChIKey is QYBGOXGAVZUBCS-HLBVATLKSA-N. The full InChI is InChI=1S/C31H36N8O2/c32-29-17-27(30-31(35-29)37-38-36-30)26(23-18-34-39(19-23)12-10-21-7-4-8-25(40)14-21)9-11-33-24-15-22(28(41)16-24)13-20-5-2-1-3-6-20/h1-8,14,17-19,22,24,26,28,33,40-41H,9-13,15-16H2,(H3,32,35,36,37,38)/t22-,24-,26?,28-/m0/s1.
What are the key properties of 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol?
3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol has a molecular weight of 552.68 g/mol, XLogP of 3.57, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1S,3S,4S)-3-benzyl-4-hydroxycyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol is sourced from PubChem (CID 130431194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).