9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one

C22H22F3N7O — CID 162778433

IUPAC9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESNc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)c(F)c(-n2cccn2)n1
InChIInChI=1S/C22H22F3N7O/c23-15-5-4-14(13-16(15)24)32-17(33)3-1-6-22(32)7-11-30(12-8-22)19-18(25)20(29-21(26)28-19)31-10-2-9-27-31/h2,4-5,9-10,13H,1,3,6-8,11-12H2,(H2,26,28,29)
InChIKeyAHFCSBZHFNSYSS-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.22
Rot. Bonds3

About 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one

9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778433) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778433
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESNc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)c(F)c(-n2cccn2)n1
InChIInChI=1S/C22H22F3N7O/c23-15-5-4-14(13-16(15)24)32-17(33)3-1-6-22(32)7-11-30(12-8-22)19-18(25)20(29-21(26)28-19)31-10-2-9-27-31/h2,4-5,9-10,13H,1,3,6-8,11-12H2,(H2,26,28,29)
InChIKeyAHFCSBZHFNSYSS-UHFFFAOYSA-N
XLogP3.22
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 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) is 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one is Nc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)c(F)c(-n2cccn2)n1.
What is the InChIKey of 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is AHFCSBZHFNSYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c23-15-5-4-14(13-16(15)24)32-17(33)3-1-6-22(32)7-11-30(12-8-22)19-18(25)20(29-21(26)28-19)31-10-2-9-27-31/h2,4-5,9-10,13H,1,3,6-8,11-12H2,(H2,26,28,29).
What are the key properties of 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one?
9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 457.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-amino-5-fluoro-6-pyrazol-1-ylpyrimidin-4-yl)-1-(3,4-difluorophenyl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).