9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one

C22H24F5N5O2 — CID 166973881

IUPAC9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESC[C@H](Oc1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(N)n1)C(F)(F)F
InChIInChI=1S/C22H24F5N5O2/c1-13(22(25,26)27)34-18-12-17(29-20(28)30-18)31-9-7-21(8-10-31)6-2-3-19(33)32(21)14-4-5-15(23)16(24)11-14/h4-5,11-13H,2-3,6-10H2,1H3,(H2,28,29,30)/t13-/m0/s1
InChIKeyHLTJISOAJCWAHU-ZDUSSCGKSA-N
MW485.46 g/mol
LogP4.22
Rot. Bonds4

About 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one

9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 166973881) has the molecular formula C22H24F5N5O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID166973881
Molecular FormulaC22H24F5N5O2
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESC[C@H](Oc1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(N)n1)C(F)(F)F
InChIInChI=1S/C22H24F5N5O2/c1-13(22(25,26)27)34-18-12-17(29-20(28)30-18)31-9-7-21(8-10-31)6-2-3-19(33)32(21)14-4-5-15(23)16(24)11-14/h4-5,11-13H,2-3,6-10H2,1H3,(H2,28,29,30)/t13-/m0/s1
InChIKeyHLTJISOAJCWAHU-ZDUSSCGKSA-N
XLogP4.22
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one (CID 166973881) is 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one is C[C@H](Oc1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(N)n1)C(F)(F)F.
What is the InChIKey of 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is HLTJISOAJCWAHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F5N5O2/c1-13(22(25,26)27)34-18-12-17(29-20(28)30-18)31-9-7-21(8-10-31)6-2-3-19(33)32(21)14-4-5-15(23)16(24)11-14/h4-5,11-13H,2-3,6-10H2,1H3,(H2,28,29,30)/t13-/m0/s1.
What are the key properties of 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 485.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-amino-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 166973881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).