4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C36H38F4N6O4 — CID 171650946

About 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650946) has the molecular formula C36H38F4N6O4 and a molecular weight of 694.73 g/mol. Its IUPAC name is 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650946
• Molecular Formula: C36H38F4N6O4
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.29
• IUPAC Name: 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)C5CC5(F)F)c4C3=O)c12
• InChI: InChI=1S/C36H38F4N6O4/c1-2-24-26(38)7-4-19-10-23(47)11-28(29(19)24)45-17-27-30(33(45)49)31(42-34(41-27)50-18-35-8-3-9-44(35)14-20(37)12-35)43-15-21-5-6-22(16-43)46(21)32(48)25-13-36(25,39)40/h4,7,10-11,20-22,25,47H,2-3,5-6,8-9,12-18H2,1H3/t20-,21?,22?,25?,35+/m1/s1
• InChIKey: JNIIXJZJHFVZBY-GBYLTTFVSA-N
• XLogP: 4.99
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650946) is 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C(=O)C5CC5(F)F)c4C3=O)c12.

What is the InChIKey of 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is JNIIXJZJHFVZBY-GBYLTTFVSA-N. The full InChI is InChI=1S/C36H38F4N6O4/c1-2-24-26(38)7-4-19-10-23(47)11-28(29(19)24)45-17-27-30(33(45)49)31(42-34(41-27)50-18-35-8-3-9-44(35)14-20(37)12-35)43-15-21-5-6-22(16-43)46(21)32(48)25-13-36(25,39)40/h4,7,10-11,20-22,25,47H,2-3,5-6,8-9,12-18H2,1H3/t20-,21?,22?,25?,35+/m1/s1.

What are the key properties of 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 694.73 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,2-difluorocyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).