2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

C24H20FN7O — CID 135355331

IUPAC2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2cnc(N3CCCC3)nc2)cc1=O
InChIInChI=1S/C24H20FN7O/c1-30-15-20(17-13-29-32(14-17)22-6-4-5-21(25)19(22)10-26)18(9-23(30)33)16-11-27-24(28-12-16)31-7-2-3-8-31/h4-6,9,11-15H,2-3,7-8H2,1H3
InChIKeyPOIXCJGOIHKSFM-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.31
Rot. Bonds4

About 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355331) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355331
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2cnc(N3CCCC3)nc2)cc1=O
InChIInChI=1S/C24H20FN7O/c1-30-15-20(17-13-29-32(14-17)22-6-4-5-21(25)19(22)10-26)18(9-23(30)33)16-11-27-24(28-12-16)31-7-2-3-8-31/h4-6,9,11-15H,2-3,7-8H2,1H3
InChIKeyPOIXCJGOIHKSFM-UHFFFAOYSA-N
XLogP3.31
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

CID 127025843
CID 127025843
CID 164611899
CID 164611899
CID 59174501
CID 59174501
CID 118937630
CID 118937630
CID 135355139
CID 135355139
CID 135355210
CID 135355210
CID 135355298
CID 135355298
CID 135355302
CID 135355302
CID 135355322
CID 135355322
CID 135355357
CID 135355357
CID 135355397
CID 135355397
CID 135355415
CID 135355415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355331) is 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2cnc(N3CCCC3)nc2)cc1=O.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is POIXCJGOIHKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-30-15-20(17-13-29-32(14-17)22-6-4-5-21(25)19(22)10-26)18(9-23(30)33)16-11-27-24(28-12-16)31-7-2-3-8-31/h4-6,9,11-15H,2-3,7-8H2,1H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 441.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).