4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C35H43F4N5O — CID 164534295

About 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 164534295) has the molecular formula C35H43F4N5O and a molecular weight of 625.76 g/mol. Its IUPAC name is 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 164534295
• Molecular Formula: C35H43F4N5O
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.34
• IUPAC Name: 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC1CC2CCCN2C1.CCC1=C(F)CCc2cc(O)cc(-c3ncc4c(N5CCC(F)(F)C(C)C5)nc(CC)nc4c3F)c21
• InChI: InChI=1S/C27H28F4N4O.C8H15N/c1-4-17-20(28)7-6-15-10-16(36)11-18(22(15)17)24-23(29)25-19(12-32-24)26(34-21(5-2)33-25)35-9-8-27(30,31)14(3)13-35;1-7-5-8-3-2-4-9(8)6-7/h10-12,14,36H,4-9,13H2,1-3H3;7-8H,2-6H2,1H3
• InChIKey: BGSMEIXKVSIWSW-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 164534295) is 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC1CC2CCCN2C1.CCC1=C(F)CCc2cc(O)cc(-c3ncc4c(N5CCC(F)(F)C(C)C5)nc(CC)nc4c3F)c21.

What is the InChIKey of 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is BGSMEIXKVSIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O.C8H15N/c1-4-17-20(28)7-6-15-10-16(36)11-18(22(15)17)24-23(29)25-19(12-32-24)26(34-21(5-2)33-25)35-9-8-27(30,31)14(3)13-35;1-7-5-8-3-2-4-9(8)6-7/h10-12,14,36H,4-9,13H2,1-3H3;7-8H,2-6H2,1H3.

What are the key properties of 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 625.76 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 164534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).