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

C22H22F4N6O — CID 170782975

IUPACN-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
SMILES[2H]C([2H])(NC(=O)C1CCN(c2ncc(F)c(-c3c(C)cnn3C)n2)CC1)c1cc(F)cc(F)c1F
InChIInChI=1S/C22H22F4N6O/c1-12-9-29-31(2)20(12)19-17(25)11-28-22(30-19)32-5-3-13(4-6-32)21(33)27-10-14-7-15(23)8-16(24)18(14)26/h7-9,11,13H,3-6,10H2,1-2H3,(H,27,33)/i10D2
InChIKeyXANULQHJRCASNN-KBMKNGFXSA-N
MW464.46 g/mol
LogP3.27
Rot. Bonds5

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

N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 170782975) has the molecular formula C22H22F4N6O and a molecular weight of 464.46 g/mol. Its IUPAC name is N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID170782975
Molecular FormulaC22H22F4N6O
Molecular Weight464.46 g/mol
Exact Mass464.19
IUPAC NameN-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
SMILES[2H]C([2H])(NC(=O)C1CCN(c2ncc(F)c(-c3c(C)cnn3C)n2)CC1)c1cc(F)cc(F)c1F
InChIInChI=1S/C22H22F4N6O/c1-12-9-29-31(2)20(12)19-17(25)11-28-22(30-19)32-5-3-13(4-6-32)21(33)27-10-14-7-15(23)8-16(24)18(14)26/h7-9,11,13H,3-6,10H2,1-2H3,(H,27,33)/i10D2
InChIKeyXANULQHJRCASNN-KBMKNGFXSA-N
XLogP3.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
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
N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide
CID 170782985
1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 134699717
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
(6R)-N-[(2,5-difluorophenyl)methyl]-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 95111936
(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480183
1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 650826
1-(1-methyl-6-oxopyridazin-4-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 53202097
1-(5-iodopyrimidin-2-yl)-N-methylpiperidine-4-carboxamide
CID 104839991

Frequently Asked Questions

What is the IUPAC name of N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide (CID 170782975) is N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide is [2H]C([2H])(NC(=O)C1CCN(c2ncc(F)c(-c3c(C)cnn3C)n2)CC1)c1cc(F)cc(F)c1F.
What is the InChIKey of N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is XANULQHJRCASNN-KBMKNGFXSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-12-9-29-31(2)20(12)19-17(25)11-28-22(30-19)32-5-3-13(4-6-32)21(33)27-10-14-7-15(23)8-16(24)18(14)26/h7-9,11,13H,3-6,10H2,1-2H3,(H,27,33)/i10D2.
What are the key properties of N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 170782975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).