2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine

C20H19F3N6O2 — CID 169238472

IUPAC2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine
SMILESCCc1cc(-c2cnn(-c3ccc([N+](=O)[O-])cc3F)c2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C20H19F3N6O2/c1-2-14-9-17(26-19(25-14)27-7-5-20(22,23)6-8-27)13-11-24-28(12-13)18-4-3-15(29(30)31)10-16(18)21/h3-4,9-12H,2,5-8H2,1H3
InChIKeySNIQMLJYYGHAFJ-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.17
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine

2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine (PubChem CID 169238472) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine
PubChem CID169238472
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine
SMILESCCc1cc(-c2cnn(-c3ccc([N+](=O)[O-])cc3F)c2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C20H19F3N6O2/c1-2-14-9-17(26-19(25-14)27-7-5-20(22,23)6-8-27)13-11-24-28(12-13)18-4-3-15(29(30)31)10-16(18)21/h3-4,9-12H,2,5-8H2,1H3
InChIKeySNIQMLJYYGHAFJ-UHFFFAOYSA-N
XLogP4.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]-2-methylsulfanylpyrimidine
CID 169238665
N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-4-nitrobenzamide
CID 170950149
2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
CID 133479546
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-(2-fluoro-4-nitrophenyl)pyrazole
CID 10703514
CID 175950759
CID 175950759
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine (CID 169238472) is 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine is CCc1cc(-c2cnn(-c3ccc([N+](=O)[O-])cc3F)c2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine?
The InChIKey is SNIQMLJYYGHAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-2-14-9-17(26-19(25-14)27-7-5-20(22,23)6-8-27)13-11-24-28(12-13)18-4-3-15(29(30)31)10-16(18)21/h3-4,9-12H,2,5-8H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine?
2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine has a molecular weight of 432.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-4-ethyl-6-[1-(2-fluoro-4-nitrophenyl)pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 169238472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).