(1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C28H23N7OS — CID 68666106

About (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 68666106) has the molecular formula C28H23N7OS and a molecular weight of 505.61 g/mol. Its IUPAC name is (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 68666106
• Molecular Formula: C28H23N7OS
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.17
• IUPAC Name: (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5C[C@@H]6C[C@H]5CO6)s4)ccnc23)c2cn[nH]c2c1
• InChI: InChI=1S/C28H23N7OS/c1-2-21(22-13-31-32-23(22)3-1)26-27(17-6-9-29-10-7-17)33-35-24(8-11-30-28(26)35)25-5-4-20(37-25)15-34-14-19-12-18(34)16-36-19/h1-11,13,18-19H,12,14-16H2,(H,31,32)/t18-,19-/m0/s1
• InChIKey: DQVLHKYLNLFPFC-OALUTQOASA-N
• XLogP: 5.04
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 68666106) is (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5C[C@@H]6C[C@H]5CO6)s4)ccnc23)c2cn[nH]c2c1.

What is the InChIKey of (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is DQVLHKYLNLFPFC-OALUTQOASA-N. The full InChI is InChI=1S/C28H23N7OS/c1-2-21(22-13-31-32-23(22)3-1)26-27(17-6-9-29-10-7-17)33-35-24(8-11-30-28(26)35)25-5-4-20(37-25)15-34-14-19-12-18(34)16-36-19/h1-11,13,18-19H,12,14-16H2,(H,31,32)/t18-,19-/m0/s1.

What are the key properties of (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

(1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 505.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 68666106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).