[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone

C22H22Cl2F2N6O — CID 130342242

IUPAC[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccc(Cl)cc2)[C@@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C22H22Cl2F2N6O/c1-13-7-22(25,26)12-32(18(13)10-29-21-27-8-16(24)9-28-21)20(33)19-17(11-31(2)30-19)14-3-5-15(23)6-4-14/h3-6,8-9,11,13,18H,7,10,12H2,1-2H3,(H,27,28,29)/t13-,18-/m1/s1
InChIKeyHWZRTBUNRSXHDQ-FZKQIMNGSA-N
MW495.36 g/mol
LogP4.78
Rot. Bonds5

About [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone

[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone (PubChem CID 130342242) has the molecular formula C22H22Cl2F2N6O and a molecular weight of 495.36 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
PubChem CID130342242
Molecular FormulaC22H22Cl2F2N6O
Molecular Weight495.36 g/mol
Exact Mass494.12
IUPAC Name[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccc(Cl)cc2)[C@@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C22H22Cl2F2N6O/c1-13-7-22(25,26)12-32(18(13)10-29-21-27-8-16(24)9-28-21)20(33)19-17(11-31(2)30-19)14-3-5-15(23)6-4-14/h3-6,8-9,11,13,18H,7,10,12H2,1-2H3,(H,27,28,29)/t13-,18-/m1/s1
InChIKeyHWZRTBUNRSXHDQ-FZKQIMNGSA-N
XLogP4.78
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [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) is [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccc(Cl)cc2)[C@@H]1CNc1ncc(Cl)cn1.
What is the InChIKey of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
The InChIKey is HWZRTBUNRSXHDQ-FZKQIMNGSA-N. The full InChI is InChI=1S/C22H22Cl2F2N6O/c1-13-7-22(25,26)12-32(18(13)10-29-21-27-8-16(24)9-28-21)20(33)19-17(11-31(2)30-19)14-3-5-15(23)6-4-14/h3-6,8-9,11,13,18H,7,10,12H2,1-2H3,(H,27,28,29)/t13-,18-/m1/s1.
What are the key properties of [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone?
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone has a molecular weight of 495.36 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 130342242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).