(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

C30H26ClF3N6O2 — CID 167620397

About (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol

(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (PubChem CID 167620397) has the molecular formula C30H26ClF3N6O2 and a molecular weight of 595.03 g/mol. Its IUPAC name is (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• PubChem CID: 167620397
• Molecular Formula: C30H26ClF3N6O2
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.18
• IUPAC Name: (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
• SMILES: O[C@@H]1C[C@H]2C[C@@H]1CN(c1nc(OCCc3nccn3C(F)F)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2
• InChI: InChI=1S/C30H26ClF3N6O2/c31-21-6-2-4-17-3-1-5-19(24(17)21)26-25(32)27-20(13-36-26)28(39-14-16-11-18(15-39)22(41)12-16)38-30(37-27)42-10-7-23-35-8-9-40(23)29(33)34/h1-6,8-9,13,16,18,22,29,41H,7,10-12,14-15H2/t16-,18-,22-/m1/s1
• InChIKey: MIYDSGYBRJBFNA-RADWXHQJSA-N
• XLogP: 6.06
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The IUPAC name of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol (CID 167620397) is (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol.

What is the SMILES notation for (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The canonical SMILES for (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is O[C@@H]1C[C@H]2C[C@@H]1CN(c1nc(OCCc3nccn3C(F)F)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.

What is the InChIKey of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

The InChIKey is MIYDSGYBRJBFNA-RADWXHQJSA-N. The full InChI is InChI=1S/C30H26ClF3N6O2/c31-21-6-2-4-17-3-1-5-19(24(17)21)26-25(32)27-20(13-36-26)28(39-14-16-11-18(15-39)22(41)12-16)38-30(37-27)42-10-7-23-35-8-9-40(23)29(33)34/h1-6,8-9,13,16,18,22,29,41H,7,10-12,14-15H2/t16-,18-,22-/m1/s1.

What are the key properties of (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol?

(1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 595.03 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[2-[1-(difluoromethyl)imidazol-2-yl]ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 167620397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).