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

C22H22F5N7O — CID 130341866

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F5N7O/c1-13-8-21(23,24)12-34(16(13)10-31-17-5-4-14(9-30-17)22(25,26)27)20(35)18-15(11-33(2)32-18)19-28-6-3-7-29-19/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H,30,31)/t13-,16?/m1/s1
InChIKeyASTCAPRXAGRXKW-JBZHPUCOSA-N
MW495.46 g/mol
LogP3.89
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130341866) has the molecular formula C22H22F5N7O and a molecular weight of 495.46 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID130341866
Molecular FormulaC22H22F5N7O
Molecular Weight495.46 g/mol
Exact Mass495.18
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F5N7O/c1-13-8-21(23,24)12-34(16(13)10-31-17-5-4-14(9-30-17)22(25,26)27)20(35)18-15(11-33(2)32-18)19-28-6-3-7-29-19/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H,30,31)/t13-,16?/m1/s1
InChIKeyASTCAPRXAGRXKW-JBZHPUCOSA-N
XLogP3.89
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130341866) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is ASTCAPRXAGRXKW-JBZHPUCOSA-N. The full InChI is InChI=1S/C22H22F5N7O/c1-13-8-21(23,24)12-34(16(13)10-31-17-5-4-14(9-30-17)22(25,26)27)20(35)18-15(11-33(2)32-18)19-28-6-3-7-29-19/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H,30,31)/t13-,16?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 495.46 g/mol, XLogP of 3.89, 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)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130341866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).