[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone

C20H21F2N5O — CID 25450118

IUPAC[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCC[C@@H](Nc4ccc(F)c(F)c4)C3)cc2n1
InChIInChI=1S/C20H21F2N5O/c1-12-8-13(2)27-19(23-12)10-18(25-27)20(28)26-7-3-4-15(11-26)24-14-5-6-16(21)17(22)9-14/h5-6,8-10,15,24H,3-4,7,11H2,1-2H3/t15-/m1/s1
InChIKeyWJDQKPVFSRYBKU-OAHLLOKOSA-N
MW385.42 g/mol
LogP3.34
Rot. Bonds3

About [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone

[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 25450118) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID25450118
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESCc1cc(C)n2nc(C(=O)N3CCC[C@@H](Nc4ccc(F)c(F)c4)C3)cc2n1
InChIInChI=1S/C20H21F2N5O/c1-12-8-13(2)27-19(23-12)10-18(25-27)20(28)26-7-3-4-15(11-26)24-14-5-6-16(21)17(22)9-14/h5-6,8-10,15,24H,3-4,7,11H2,1-2H3/t15-/m1/s1
InChIKeyWJDQKPVFSRYBKU-OAHLLOKOSA-N
XLogP3.34
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
[(3R)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 42095005
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 95728105
[3-(3,4-difluoroanilino)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 24791396
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124943487
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 110104905
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 25278796
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819244
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125000271
2-amino-1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-2-methylpropan-1-one
CID 95717027

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone (CID 25450118) is [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone is Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](Nc4ccc(F)c(F)c4)C3)cc2n1.
What is the InChIKey of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is WJDQKPVFSRYBKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-12-8-13(2)27-19(23-12)10-18(25-27)20(28)26-7-3-4-15(11-26)24-14-5-6-16(21)17(22)9-14/h5-6,8-10,15,24H,3-4,7,11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone?
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 385.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 25450118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).