4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

C25H20F5N5O2 — CID 170186667

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 170186667) has the molecular formula C25H20F5N5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 170186667
• Molecular Formula: C25H20F5N5O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.15
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(F)c34)c(C(F)(F)F)c2n1
• InChI: InChI=1S/C25H20F5N5O2/c1-37-24-33-22-16(23(34-24)35-9-12-3-4-13(10-35)32-12)8-31-21(19(22)25(28,29)30)15-7-14(36)6-11-2-5-17(26)20(27)18(11)15/h2,5-8,12-13,32,36H,3-4,9-10H2,1H3
• InChIKey: UHTIGRDTEHYRPK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 170186667) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(F)c34)c(C(F)(F)F)c2n1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is UHTIGRDTEHYRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5O2/c1-37-24-33-22-16(23(34-24)35-9-12-3-4-13(10-35)32-12)8-31-21(19(22)25(28,29)30)15-7-14(36)6-11-2-5-17(26)20(27)18(11)15/h2,5-8,12-13,32,36H,3-4,9-10H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 517.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 170186667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).