N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide

C22H29FN6O2 — CID 170782985

IUPACN-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide
SMILESCc1cnn(C)c1-c1nc(N2CCC(C(=O)N(O)CC3=CCCCC3)CC2)ncc1F
InChIInChI=1S/C22H29FN6O2/c1-15-12-25-27(2)20(15)19-18(23)13-24-22(26-19)28-10-8-17(9-11-28)21(30)29(31)14-16-6-4-3-5-7-16/h6,12-13,17,31H,3-5,7-11,14H2,1-2H3
InChIKeyFVILGWZQVQZALD-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.26
Rot. Bonds5

About N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide

N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 170782985) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide
PubChem CID170782985
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC NameN-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide
SMILESCc1cnn(C)c1-c1nc(N2CCC(C(=O)N(O)CC3=CCCCC3)CC2)ncc1F
InChIInChI=1S/C22H29FN6O2/c1-15-12-25-27(2)20(15)19-18(23)13-24-22(26-19)28-10-8-17(9-11-28)21(30)29(31)14-16-6-4-3-5-7-16/h6,12-13,17,31H,3-5,7-11,14H2,1-2H3
InChIKeyFVILGWZQVQZALD-UHFFFAOYSA-N
XLogP3.26
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170782992
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]piperidine-4-carboxamide
CID 170783051
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170783065
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170783050
1-[4-(1,4-dimethylpyrazol-5-yl)-5-methylpyrimidin-2-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 171748774
N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
CID 170782975
N-benzyl-N-methyl-1-[5-(3-methylphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 53010331
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90350079
1-[5-fluoro-4-[4-(2-methoxyethoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-2-yl)-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 162786003
(6R)-N-[2-(cyclohexen-1-yl)ethyl]-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95112093
1-[5-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-4-methylpiperidine-4-carbonyl chloride
CID 170782988
1-(4-amino-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 170002097

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide (CID 170782985) is N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide is Cc1cnn(C)c1-c1nc(N2CCC(C(=O)N(O)CC3=CCCCC3)CC2)ncc1F.
What is the InChIKey of N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide?
The InChIKey is FVILGWZQVQZALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-15-12-25-27(2)20(15)19-18(23)13-24-22(26-19)28-10-8-17(9-11-28)21(30)29(31)14-16-6-4-3-5-7-16/h6,12-13,17,31H,3-5,7-11,14H2,1-2H3.
What are the key properties of N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide?
N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 170782985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).