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

C31H36N8O — CID 130431203

IUPAC3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol
SMILESNc1cc(C(CCN[C@@H]2CC[C@@H](Cc3ccccc3)C2)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C31H36N8O/c32-29-18-28(30-31(35-29)37-38-36-30)27(24-19-34-39(20-24)14-12-22-7-4-8-26(40)17-22)11-13-33-25-10-9-23(16-25)15-21-5-2-1-3-6-21/h1-8,17-20,23,25,27,33,40H,9-16H2,(H3,32,35,36,37,38)/t23-,25+,27?/m0/s1
InChIKeyIBJLPKHKNTZMIZ-UAXORVEISA-N
MW536.68 g/mol
LogP4.60
Rot. Bonds11

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

3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol (PubChem CID 130431203) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]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-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol
PubChem CID130431203
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol
SMILESNc1cc(C(CCN[C@@H]2CC[C@@H](Cc3ccccc3)C2)c2cnn(CCc3cccc(O)c3)c2)c2n[nH]nc2n1
InChIInChI=1S/C31H36N8O/c32-29-18-28(30-31(35-29)37-38-36-30)27(24-19-34-39(20-24)14-12-22-7-4-8-26(40)17-22)11-13-33-25-10-9-23(16-25)15-21-5-2-1-3-6-21/h1-8,17-20,23,25,27,33,40H,9-16H2,(H3,32,35,36,37,38)/t23-,25+,27?/m0/s1
InChIKeyIBJLPKHKNTZMIZ-UAXORVEISA-N
XLogP4.60
TPSA130.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]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-[[(1R,3S)-3-benzylcyclopentyl]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-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol (CID 130431203) is 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]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-[[(1R,3S)-3-benzylcyclopentyl]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-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol is Nc1cc(C(CCN[C@@H]2CC[C@@H](Cc3ccccc3)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-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol?
The InChIKey is IBJLPKHKNTZMIZ-UAXORVEISA-N. The full InChI is InChI=1S/C31H36N8O/c32-29-18-28(30-31(35-29)37-38-36-30)27(24-19-34-39(20-24)14-12-22-7-4-8-26(40)17-22)11-13-33-25-10-9-23(16-25)15-21-5-2-1-3-6-21/h1-8,17-20,23,25,27,33,40H,9-16H2,(H3,32,35,36,37,38)/t23-,25+,27?/m0/s1.
What are the key properties of 3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol?
3-[2-[4-[1-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-3-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol has a molecular weight of 536.68 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[(1R,3S)-3-benzylcyclopentyl]amino]propyl]pyrazol-1-yl]ethyl]phenol is sourced from PubChem (CID 130431203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).