[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone

C20H19Cl2F2N7O — CID 153267631

IUPAC[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
SMILESCC1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C20H19Cl2F2N7O/c1-12-7-20(23,24)11-30(17(12)10-27-19-25-8-14(22)9-26-19)18(32)15-6-13(21)2-3-16(15)31-28-4-5-29-31/h2-6,8-9,12,17H,7,10-11H2,1H3,(H,25,26,27)
InChIKeyWWMCGAVSJLFVJK-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.96
Rot. Bonds5

About [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 153267631) has the molecular formula C20H19Cl2F2N7O and a molecular weight of 482.32 g/mol. Its IUPAC name is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
PubChem CID153267631
Molecular FormulaC20H19Cl2F2N7O
Molecular Weight482.32 g/mol
Exact Mass481.10
IUPAC Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone
SMILESCC1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C20H19Cl2F2N7O/c1-12-7-20(23,24)11-30(17(12)10-27-19-25-8-14(22)9-26-19)18(32)15-6-13(21)2-3-16(15)31-28-4-5-29-31/h2-6,8-9,12,17H,7,10-11H2,1H3,(H,25,26,27)
InChIKeyWWMCGAVSJLFVJK-UHFFFAOYSA-N
XLogP3.96
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 138624096
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902
[5-chloro-2-(tetrazol-2-yl)phenyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 130341782
[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
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 130341769
(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
[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 130298645
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
CID 130342154
[(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
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 130342040
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone (CID 153267631) is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone is CC1CC(F)(F)CN(C(=O)c2cc(Cl)ccc2-n2nccn2)C1CNc1ncc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WWMCGAVSJLFVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F2N7O/c1-12-7-20(23,24)11-30(17(12)10-27-19-25-8-14(22)9-26-19)18(32)15-6-13(21)2-3-16(15)31-28-4-5-29-31/h2-6,8-9,12,17H,7,10-11H2,1H3,(H,25,26,27).
What are the key properties of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone?
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 482.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-chloro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 153267631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).