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

C23H25F5N4O3 — CID 162778563

IUPAC1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](Oc1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(CO)n1)C(F)(F)F
InChIInChI=1S/C23H25F5N4O3/c1-14(23(26,27)28)35-20-12-19(29-18(13-33)30-20)31-9-7-22(8-10-31)6-2-3-21(34)32(22)15-4-5-16(24)17(25)11-15/h4-5,11-12,14,33H,2-3,6-10,13H2,1H3/t14-/m1/s1
InChIKeyKGFKRENEODMQEE-CQSZACIVSA-N
MW500.47 g/mol
LogP4.13
Rot. Bonds5

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

1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778563) has the molecular formula C23H25F5N4O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778563
Molecular FormulaC23H25F5N4O3
Molecular Weight500.47 g/mol
Exact Mass500.18
IUPAC Name1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](Oc1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(CO)n1)C(F)(F)F
InChIInChI=1S/C23H25F5N4O3/c1-14(23(26,27)28)35-20-12-19(29-18(13-33)30-20)31-9-7-22(8-10-31)6-2-3-21(34)32(22)15-4-5-16(24)17(25)11-15/h4-5,11-12,14,33H,2-3,6-10,13H2,1H3/t14-/m1/s1
InChIKeyKGFKRENEODMQEE-CQSZACIVSA-N
XLogP4.13
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
9-[2-amino-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 162778418
1-(3,4-difluorophenyl)-9-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
CID 162778515
tert-butyl N-[4-(4-deuteriooxan-4-yl)oxy-6-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 162778488
4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde
CID 162778547
4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile
CID 162778436
1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
CID 162778385
9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 162778433
(1S,3R)-7-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72858530
[4-(azetidin-1-yl)-6-methylpyrimidin-2-yl]methanol
CID 130978683
8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 146190892
N-[1-(3,4-difluorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51249075

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778563) is 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is C[C@@H](Oc1cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)nc(CO)n1)C(F)(F)F.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is KGFKRENEODMQEE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F5N4O3/c1-14(23(26,27)28)35-20-12-19(29-18(13-33)30-20)31-9-7-22(8-10-31)6-2-3-21(34)32(22)15-4-5-16(24)17(25)11-15/h4-5,11-12,14,33H,2-3,6-10,13H2,1H3/t14-/m1/s1.
What are the key properties of 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 500.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-[2-(hydroxymethyl)-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).