N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

C23H25FN6O2 — CID 95806063

IUPACN-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCN(C(=O)c3ccnn3C)C2)ncc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H25FN6O2/c1-15-19(22(31)26-12-16-5-7-18(24)8-6-16)13-25-21(28-15)17-4-3-11-30(14-17)23(32)20-9-10-27-29(20)2/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,26,31)/t17-/m1/s1
InChIKeyQERLMAXIXHCWCK-QGZVFWFLSA-N
MW436.49 g/mol
LogP2.61
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 95806063) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID95806063
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCN(C(=O)c3ccnn3C)C2)ncc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H25FN6O2/c1-15-19(22(31)26-12-16-5-7-18(24)8-6-16)13-25-21(28-15)17-4-3-11-30(14-17)23(32)20-9-10-27-29(20)2/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,26,31)/t17-/m1/s1
InChIKeyQERLMAXIXHCWCK-QGZVFWFLSA-N
XLogP2.61
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (CID 95806063) is N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is Cc1nc([C@@H]2CCCN(C(=O)c3ccnn3C)C2)ncc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is QERLMAXIXHCWCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-15-19(22(31)26-12-16-5-7-18(24)8-6-16)13-25-21(28-15)17-4-3-11-30(14-17)23(32)20-9-10-27-29(20)2/h5-10,13,17H,3-4,11-12,14H2,1-2H3,(H,26,31)/t17-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide?
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 95806063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).