4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol

C32H34F3N5O2 — CID 167241123

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 167241123) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 167241123
• Molecular Formula: C32H34F3N5O2
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: Cn1c(-c2cc(O)cc3ccc(F)c(F)c23)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc21
• InChI: InChI=1S/C32H34F3N5O2/c1-38-26(23-10-22(41)9-18-3-6-25(34)30(35)29(18)23)11-24-27(38)12-28(37-31(24)39-15-20-4-5-21(16-39)36-20)42-17-32-7-2-8-40(32)14-19(33)13-32/h3,6,9-12,19-21,36,41H,2,4-5,7-8,13-17H2,1H3/t19-,20?,21?,32+/m1/s1
• InChIKey: NUZLWBSVBKNKTD-CYCBOSICSA-N
• XLogP: 5.27
• TPSA: 65.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	5.27
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)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol (CID 167241123) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol is Cn1c(-c2cc(O)cc3ccc(F)c(F)c23)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc21.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is NUZLWBSVBKNKTD-CYCBOSICSA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-38-26(23-10-22(41)9-18-3-6-25(34)30(35)29(18)23)11-24-27(38)12-28(37-31(24)39-15-20-4-5-21(16-39)36-20)42-17-32-7-2-8-40(32)14-19(33)13-32/h3,6,9-12,19-21,36,41H,2,4-5,7-8,13-17H2,1H3/t19-,20?,21?,32+/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 577.65 g/mol, XLogP of 5.27, 5 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)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 167241123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).