9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

C31H45FN4O2 — CID 46234853

About 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46234853) has the molecular formula C31H45FN4O2 and a molecular weight of 524.73 g/mol. Its IUPAC name is 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
• PubChem CID: 46234853
• Molecular Formula: C31H45FN4O2
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.35
• IUPAC Name: 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
• SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)C5CCCCC5)CC4)C3=O)c(F)c2)C1
• InChI: InChI=1S/C31H45FN4O2/c1-23-7-5-16-35(23)26-12-18-34(22-26)25-10-11-28(27(32)21-25)36-17-6-13-31(30(36)38)14-19-33(20-15-31)29(37)24-8-3-2-4-9-24/h10-11,21,23-24,26H,2-9,12-20,22H2,1H3/t23-,26-/m0/s1
• InChIKey: ULEOMEGBKHPHCF-OZXSUGGESA-N
• XLogP: 5.20
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 46234853) is 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)C5CCCCC5)CC4)C3=O)c(F)c2)C1.

What is the InChIKey of 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is ULEOMEGBKHPHCF-OZXSUGGESA-N. The full InChI is InChI=1S/C31H45FN4O2/c1-23-7-5-16-35(23)26-12-18-34(22-26)25-10-11-28(27(32)21-25)36-17-6-13-31(30(36)38)14-19-33(20-15-31)29(37)24-8-3-2-4-9-24/h10-11,21,23-24,26H,2-9,12-20,22H2,1H3/t23-,26-/m0/s1.

What are the key properties of 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 524.73 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46234853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).