N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C30H27N9O2 — CID 172851572

About N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 172851572) has the molecular formula C30H27N9O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
• PubChem CID: 172851572
• Molecular Formula: C30H27N9O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
• SMILES: C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccn3ncc(-c4cccc(C(=O)NCCc5ccccn5)c4)c3n2)c1
• InChI: InChI=1S/C30H27N9O2/c1-21(19-38-20-33-36-37-38)41-26-10-5-7-23(17-26)28-12-15-39-29(35-28)27(18-34-39)22-6-4-8-24(16-22)30(40)32-14-11-25-9-2-3-13-31-25/h2-10,12-13,15-18,20-21H,11,14,19H2,1H3,(H,32,40)/t21-/m0/s1
• InChIKey: YDHLNVUOYOBTFB-NRFANRHFSA-N
• XLogP: 3.88
• TPSA: 125.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?

The IUPAC name of N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 172851572) is N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

What is the SMILES notation for N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?

The canonical SMILES for N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccn3ncc(-c4cccc(C(=O)NCCc5ccccn5)c4)c3n2)c1.

What is the InChIKey of N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?

The InChIKey is YDHLNVUOYOBTFB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27N9O2/c1-21(19-38-20-33-36-37-38)41-26-10-5-7-23(17-26)28-12-15-39-29(35-28)27(18-34-39)22-6-4-8-24(16-22)30(40)32-14-11-25-9-2-3-13-31-25/h2-10,12-13,15-18,20-21H,11,14,19H2,1H3,(H,32,40)/t21-/m0/s1.

What are the key properties of N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?

N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 545.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-pyridin-2-ylethyl)-3-[5-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 172851572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).