(3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C22H22N8O2 — CID 137091259

About (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137091259) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• PubChem CID: 137091259
• Molecular Formula: C22H22N8O2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.19
• IUPAC Name: (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
• SMILES: CC(c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)n1nccn1
• InChI: InChI=1S/C22H22N8O2/c1-14(30-25-9-10-26-30)15-2-4-17(5-3-15)27-21-20-18(6-8-24-22(20)31)29(28-21)19-13-32-11-7-16(19)12-23/h2-6,8-10,14,16,19H,7,11,13H2,1H3,(H,24,31)(H,27,28)/t14?,16-,19+/m1/s1
• InChIKey: YRVASIRRCHSPOI-NBMIWUGMSA-N
• XLogP: 2.77
• TPSA: 126.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The IUPAC name of (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137091259) is (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

What is the SMILES notation for (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The canonical SMILES for (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CC(c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)n1nccn1.

What is the InChIKey of (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

The InChIKey is YRVASIRRCHSPOI-NBMIWUGMSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-14(30-25-9-10-26-30)15-2-4-17(5-3-15)27-21-20-18(6-8-24-22(20)31)29(28-21)19-13-32-11-7-16(19)12-23/h2-6,8-10,14,16,19H,7,11,13H2,1H3,(H,24,31)(H,27,28)/t14?,16-,19+/m1/s1.

What are the key properties of (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?

(3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 430.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137091259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).