1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide

C21H27FN8O — CID 170783065

IUPAC1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCc1cnn(C)c1-c1nc(N2CCC(C(=O)N(C)Cc3ccn(C)n3)CC2)ncc1F
InChIInChI=1S/C21H27FN8O/c1-14-11-24-29(4)19(14)18-17(22)12-23-21(25-18)30-9-5-15(6-10-30)20(31)27(2)13-16-7-8-28(3)26-16/h7-8,11-12,15H,5-6,9-10,13H2,1-4H3
InChIKeyLMZSUMHHYSNFAO-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.93
Rot. Bonds5

About 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide

1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide (PubChem CID 170783065) has the molecular formula C21H27FN8O and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
PubChem CID170783065
Molecular FormulaC21H27FN8O
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCc1cnn(C)c1-c1nc(N2CCC(C(=O)N(C)Cc3ccn(C)n3)CC2)ncc1F
InChIInChI=1S/C21H27FN8O/c1-14-11-24-29(4)19(14)18-17(22)12-23-21(25-18)30-9-5-15(6-10-30)20(31)27(2)13-16-7-8-28(3)26-16/h7-8,11-12,15H,5-6,9-10,13H2,1-4H3
InChIKeyLMZSUMHHYSNFAO-UHFFFAOYSA-N
XLogP1.93
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170782992
N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide
CID 170782985
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
ethyl 2-[4-(diethylcarbamoyl)piperidin-1-yl]-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517812
N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171993467
1-(2-cyano-4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 167910016
1-(4-methoxypyrimidin-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 78852400
N-methyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]cyclohexanecarboxamide
CID 46955599

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide (CID 170783065) is 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide is Cc1cnn(C)c1-c1nc(N2CCC(C(=O)N(C)Cc3ccn(C)n3)CC2)ncc1F.
What is the InChIKey of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The InChIKey is LMZSUMHHYSNFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O/c1-14-11-24-29(4)19(14)18-17(22)12-23-21(25-18)30-9-5-15(6-10-30)20(31)27(2)13-16-7-8-28(3)26-16/h7-8,11-12,15H,5-6,9-10,13H2,1-4H3.
What are the key properties of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 170783065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).