5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C33H50F2N6O3 — CID 87676299

About 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 87676299) has the molecular formula C33H50F2N6O3 and a molecular weight of 616.80 g/mol. Its IUPAC name is 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 87676299
• Molecular Formula: C33H50F2N6O3
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.39
• IUPAC Name: 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCCC1CN(CC2C3CN(CC(F)F)C[C@@H]32)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C33H50F2N6O3/c1-5-6-7-24-16-40(19-27-25-17-38(18-26(25)27)20-28(34)35)31(43)44-33(24)10-14-41(15-11-33)32(4)8-12-39(13-9-32)30(42)29-22(2)36-21-37-23(29)3/h21,24-28H,5-20H2,1-4H3/t24?,25-,26?,27?/m0/s1
• InChIKey: RGZQIJCNCDFPNT-OBZFIXDXSA-N
• XLogP: 4.62
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 87676299) is 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(CC2C3CN(CC(F)F)C[C@@H]32)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is RGZQIJCNCDFPNT-OBZFIXDXSA-N. The full InChI is InChI=1S/C33H50F2N6O3/c1-5-6-7-24-16-40(19-27-25-17-38(18-26(25)27)20-28(34)35)31(43)44-33(24)10-14-41(15-11-33)32(4)8-12-39(13-9-32)30(42)29-22(2)36-21-37-23(29)3/h21,24-28H,5-20H2,1-4H3/t24?,25-,26?,27?/m0/s1.

What are the key properties of 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 616.80 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 87676299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).