4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile

C23H21F2N7O — CID 162778436

IUPAC4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C23H21F2N7O/c24-17-5-4-16(13-18(17)25)32-22(33)3-1-6-23(32)7-11-30(12-8-23)20-14-21(29-19(15-26)28-20)31-10-2-9-27-31/h2,4-5,9-10,13-14H,1,3,6-8,11-12H2
InChIKeyAGZHGEAGLACJHA-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.37
Rot. Bonds3

About 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile

4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile (PubChem CID 162778436) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile
PubChem CID162778436
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C23H21F2N7O/c24-17-5-4-16(13-18(17)25)32-22(33)3-1-6-23(32)7-11-30(12-8-23)20-14-21(29-19(15-26)28-20)31-10-2-9-27-31/h2,4-5,9-10,13-14H,1,3,6-8,11-12H2
InChIKeyAGZHGEAGLACJHA-UHFFFAOYSA-N
XLogP3.37
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile (CID 162778436) is 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile is N#Cc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)cc(-n2cccn2)n1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile?
The InChIKey is AGZHGEAGLACJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c24-17-5-4-16(13-18(17)25)32-22(33)3-1-6-23(32)7-11-30(12-8-23)20-14-21(29-19(15-26)28-20)31-10-2-9-27-31/h2,4-5,9-10,13-14H,1,3,6-8,11-12H2.
What are the key properties of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile?
4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile has a molecular weight of 449.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-pyrazol-1-ylpyrimidine-2-carbonitrile is sourced from PubChem (CID 162778436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).