[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

C21H24ClF2N7O — CID 167042302

IUPAC[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C21H24ClF2N7O/c1-13-3-4-17(30-29-6-5-25)16(7-13)19(32)31-12-21(23,24)8-14(2)18(31)11-28-20-26-9-15(22)10-27-20/h3-7,9-10,14,18,25,30H,8,11-12H2,1-2H3,(H,26,27,28)/b25-5-,29-6-/t14-,18?/m1/s1
InChIKeyCRIFEPFIVREKFO-DXEMKBSISA-N
MW463.92 g/mol
LogP4.08
Rot. Bonds7

About [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (PubChem CID 167042302) has the molecular formula C21H24ClF2N7O and a molecular weight of 463.92 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
PubChem CID167042302
Molecular FormulaC21H24ClF2N7O
Molecular Weight463.92 g/mol
Exact Mass463.17
IUPAC Name[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C21H24ClF2N7O/c1-13-3-4-17(30-29-6-5-25)16(7-13)19(32)31-12-21(23,24)8-14(2)18(31)11-28-20-26-9-15(22)10-27-20/h3-7,9-10,14,18,25,30H,8,11-12H2,1-2H3,(H,26,27,28)/b25-5-,29-6-/t14-,18?/m1/s1
InChIKeyCRIFEPFIVREKFO-DXEMKBSISA-N
XLogP4.08
TPSA106.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone with MolForge

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Related Compounds

3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
CID 167042348
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
CID 153267631
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 138624096
(3-bromo-6-methyl-2-pyridinyl)-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130298587
[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 166810489
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341764
[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 172934793
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130342242
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
CID 166810621

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (CID 167042302) is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.
What is the SMILES notation for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The canonical SMILES for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is [H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(Cl)cn1.
What is the InChIKey of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The InChIKey is CRIFEPFIVREKFO-DXEMKBSISA-N. The full InChI is InChI=1S/C21H24ClF2N7O/c1-13-3-4-17(30-29-6-5-25)16(7-13)19(32)31-12-21(23,24)8-14(2)18(31)11-28-20-26-9-15(22)10-27-20/h3-7,9-10,14,18,25,30H,8,11-12H2,1-2H3,(H,26,27,28)/b25-5-,29-6-/t14-,18?/m1/s1.
What are the key properties of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone has a molecular weight of 463.92 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is sourced from PubChem (CID 167042302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).