(3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C37H45F5N6O5 — CID 170420990

About (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

(3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170420990) has the molecular formula C37H45F5N6O5 and a molecular weight of 748.79 g/mol. Its IUPAC name is (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170420990
• Molecular Formula: C37H45F5N6O5
• Molecular Weight: 748.79 g/mol
• Exact Mass: 748.34
• IUPAC Name: (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCC(N5CC(F)(F)C5)CC4)ncc32)ncc1C(=O)N[C@]1(C(=O)O)CC2C[C@H]1C[C@@](C)(F)C2
• InChI: InChI=1S/C37H45F5N6O5/c1-33(38)13-21-11-22(15-33)37(14-21,31(50)51)46-30(49)25-16-44-32(45-29(25)34(2,39)40)48-18-35(7-9-52-10-8-35)26-12-28(43-17-27(26)48)53-24-5-3-23(4-6-24)47-19-36(41,42)20-47/h12,16-17,21-24H,3-11,13-15,18-20H2,1-2H3,(H,46,49)(H,50,51)/t21?,22-,23?,24?,33-,37+/m0/s1
• InChIKey: JZOPFGDUTNKVAT-BLMMDUJNSA-N
• XLogP: 5.93
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170420990) is (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is CC(F)(F)c1nc(N2CC3(CCOCC3)c3cc(OC4CCC(N5CC(F)(F)C5)CC4)ncc32)ncc1C(=O)N[C@]1(C(=O)O)CC2C[C@H]1C[C@@](C)(F)C2.

What is the InChIKey of (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is JZOPFGDUTNKVAT-BLMMDUJNSA-N. The full InChI is InChI=1S/C37H45F5N6O5/c1-33(38)13-21-11-22(15-33)37(14-21,31(50)51)46-30(49)25-16-44-32(45-29(25)34(2,39)40)48-18-35(7-9-52-10-8-35)26-12-28(43-17-27(26)48)53-24-5-3-23(4-6-24)47-19-36(41,42)20-47/h12,16-17,21-24H,3-11,13-15,18-20H2,1-2H3,(H,46,49)(H,50,51)/t21?,22-,23?,24?,33-,37+/m0/s1.

What are the key properties of (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

(3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 748.79 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R)-6-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-fluoro-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170420990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).