3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

C29H31F4N5O2 — CID 167679636

About 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (PubChem CID 167679636) has the molecular formula C29H31F4N5O2 and a molecular weight of 557.59 g/mol. Its IUPAC name is 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• PubChem CID: 167679636
• Molecular Formula: C29H31F4N5O2
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.24
• IUPAC Name: 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• SMILES: Oc1ccc(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1
• InChI: InChI=1S/C29H31F4N5O2/c30-23-24(20-12-19(39)5-6-22(20)29(31,32)33)34-13-21-25(23)35-27(40-16-28-7-1-9-38(28)10-2-8-28)36-26(21)37-14-17-3-4-18(11-17)15-37/h5-6,12-13,17-18,39H,1-4,7-11,14-16H2
• InChIKey: XWODDHVWPMRFMJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The IUPAC name of 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (CID 167679636) is 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

What is the SMILES notation for 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The canonical SMILES for 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C5)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1.

What is the InChIKey of 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The InChIKey is XWODDHVWPMRFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O2/c30-23-24(20-12-19(39)5-6-22(20)29(31,32)33)34-13-21-25(23)35-27(40-16-28-7-1-9-38(28)10-2-8-28)36-26(21)37-14-17-3-4-18(11-17)15-37/h5-6,12-13,17-18,39H,1-4,7-11,14-16H2.

What are the key properties of 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol has a molecular weight of 557.59 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 167679636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).