4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C33H33F4N5O2 — CID 176801232

About 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176801232) has the molecular formula C33H33F4N5O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176801232
• Molecular Formula: C33H33F4N5O2
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.26
• IUPAC Name: 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)C5(F)F)nc(OCC4(CN5CCC(F)C5)CC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C33H33F4N5O2/c34-22-7-10-41(16-22)17-32(8-9-32)18-44-31-39-29-26(30(40-31)42-14-20-5-6-21(15-42)33(20,36)37)13-38-28(27(29)35)25-12-23(43)11-19-3-1-2-4-24(19)25/h1-4,11-13,20-22,43H,5-10,14-18H2
• InChIKey: RSRXAGIGNVNACS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176801232) is 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)C5(F)F)nc(OCC4(CN5CCC(F)C5)CC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is RSRXAGIGNVNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N5O2/c34-22-7-10-41(16-22)17-32(8-9-32)18-44-31-39-29-26(30(40-31)42-14-20-5-6-21(15-42)33(20,36)37)13-38-28(27(29)35)25-12-23(43)11-19-3-1-2-4-24(19)25/h1-4,11-13,20-22,43H,5-10,14-18H2.

What are the key properties of 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 607.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176801232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).