[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone

C22H21F6N7O — CID 130342235

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccc2F)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F6N7O/c1-12-6-21(24,25)11-35(16(12)9-32-20-30-7-13(8-31-20)22(26,27)28)19(36)18-14(10-34(2)33-18)17-15(23)4-3-5-29-17/h3-5,7-8,10,12,16H,6,9,11H2,1-2H3,(H,30,31,32)/t12-,16?/m1/s1
InChIKeyRBLSBRJQHZRUGN-ZGTOLYCTSA-N
MW513.45 g/mol
LogP4.03
Rot. Bonds5

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 130342235) has the molecular formula C22H21F6N7O and a molecular weight of 513.45 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
PubChem CID130342235
Molecular FormulaC22H21F6N7O
Molecular Weight513.45 g/mol
Exact Mass513.17
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccc2F)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H21F6N7O/c1-12-6-21(24,25)11-35(16(12)9-32-20-30-7-13(8-31-20)22(26,27)28)19(36)18-14(10-34(2)33-18)17-15(23)4-3-5-29-17/h3-5,7-8,10,12,16H,6,9,11H2,1-2H3,(H,30,31,32)/t12-,16?/m1/s1
InChIKeyRBLSBRJQHZRUGN-ZGTOLYCTSA-N
XLogP4.03
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone (CID 130342235) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccc2F)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?
The InChIKey is RBLSBRJQHZRUGN-ZGTOLYCTSA-N. The full InChI is InChI=1S/C22H21F6N7O/c1-12-6-21(24,25)11-35(16(12)9-32-20-30-7-13(8-31-20)22(26,27)28)19(36)18-14(10-34(2)33-18)17-15(23)4-3-5-29-17/h3-5,7-8,10,12,16H,6,9,11H2,1-2H3,(H,30,31,32)/t12-,16?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 513.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 130342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).