3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one

C22H23F2N5O2 — CID 155274461

About 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one

3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 155274461) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 155274461
• Molecular Formula: C22H23F2N5O2
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.18
• IUPAC Name: 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one
• SMILES: C=C1N(CC(=O)c2ccc(Nc3ncccc3N)cc2)C(=O)NC12CCC(F)(F)CC2
• InChI: InChI=1S/C22H23F2N5O2/c1-14-21(8-10-22(23,24)11-9-21)28-20(31)29(14)13-18(30)15-4-6-16(7-5-15)27-19-17(25)3-2-12-26-19/h2-7,12H,1,8-11,13,25H2,(H,26,27)(H,28,31)
• InChIKey: HCIZDAHYRMRQEE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one (CID 155274461) is 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one is C=C1N(CC(=O)c2ccc(Nc3ncccc3N)cc2)C(=O)NC12CCC(F)(F)CC2.

What is the InChIKey of 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one?

The InChIKey is HCIZDAHYRMRQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-14-21(8-10-22(23,24)11-9-21)28-20(31)29(14)13-18(30)15-4-6-16(7-5-15)27-19-17(25)3-2-12-26-19/h2-7,12H,1,8-11,13,25H2,(H,26,27)(H,28,31).

What are the key properties of 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one?

3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 427.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155274461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).