8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine

C28H31F2N7O — CID 174198390

About 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine

8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 174198390) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
• PubChem CID: 174198390
• Molecular Formula: C28H31F2N7O
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26
• IUPAC Name: 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
• SMILES: Cn1ncc2cccc(-c3ncc4c(N5CCCCC5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c21
• InChI: InChI=1S/C28H31F2N7O/c1-35-25-18(14-32-35)7-5-8-20(25)23-22(30)24-21(15-31-23)26(36-10-3-2-4-11-36)34-27(33-24)38-17-28-9-6-12-37(28)16-19(29)13-28/h5,7-8,14-15,19H,2-4,6,9-13,16-17H2,1H3/t19-,28?/m1/s1
• InChIKey: PNGKOAUIOHAWKO-OJQMSQGESA-N
• XLogP: 4.66
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?

The IUPAC name of 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine (CID 174198390) is 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine is Cn1ncc2cccc(-c3ncc4c(N5CCCCC5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c21.

What is the InChIKey of 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?

The InChIKey is PNGKOAUIOHAWKO-OJQMSQGESA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-35-25-18(14-32-35)7-5-8-20(25)23-22(30)24-21(15-31-23)26(36-10-3-2-4-11-36)34-27(33-24)38-17-28-9-6-12-37(28)16-19(29)13-28/h5,7-8,14-15,19H,2-4,6,9-13,16-17H2,1H3/t19-,28?/m1/s1.

What are the key properties of 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?

8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 519.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174198390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).