4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H37F3N6O2 — CID 166072419

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166072419) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166072419
• Molecular Formula: C34H37F3N6O2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCCC(C(F)F)C5)CC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C34H37F3N6O2/c35-28-29(26-13-24(44)12-20-4-1-2-6-25(20)26)38-14-27-30(28)40-33(41-32(27)43-16-22-7-8-23(17-43)39-22)45-19-34(9-10-34)18-42-11-3-5-21(15-42)31(36)37/h1-2,4,6,12-14,21-23,31,39,44H,3,5,7-11,15-19H2/t21?,22-,23+
• InChIKey: RZYQRYCWCKGJJD-NOTZXAQLSA-N
• XLogP: 5.77
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166072419) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC4(CN5CCCC(C(F)F)C5)CC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is RZYQRYCWCKGJJD-NOTZXAQLSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c35-28-29(26-13-24(44)12-20-4-1-2-6-25(20)26)38-14-27-30(28)40-33(41-32(27)43-16-22-7-8-23(17-43)39-22)45-19-34(9-10-34)18-42-11-3-5-21(15-42)31(36)37/h1-2,4,6,12-14,21-23,31,39,44H,3,5,7-11,15-19H2/t21?,22-,23+.

What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 618.70 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166072419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).