[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone

C19H21F2N5OS — CID 139482748

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c(C)s1
InChIInChI=1S/C19H21F2N5OS/c1-10-4-5-25(18(27)13-6-11(2)28-12(13)3)8-14(10)16-7-15(17(20)21)24-19-22-9-23-26(16)19/h6-7,9-10,14,17H,4-5,8H2,1-3H3/t10-,14-/m1/s1
InChIKeyVJSJEKLUYPJLAF-QMTHXVAHSA-N
MW405.47 g/mol
LogP4.01
Rot. Bonds3

About [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone (PubChem CID 139482748) has the molecular formula C19H21F2N5OS and a molecular weight of 405.47 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
PubChem CID139482748
Molecular FormulaC19H21F2N5OS
Molecular Weight405.47 g/mol
Exact Mass405.14
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c(C)s1
InChIInChI=1S/C19H21F2N5OS/c1-10-4-5-25(18(27)13-6-11(2)28-12(13)3)8-14(10)16-7-15(17(20)21)24-19-22-9-23-26(16)19/h6-7,9-10,14,17H,4-5,8H2,1-3H3/t10-,14-/m1/s1
InChIKeyVJSJEKLUYPJLAF-QMTHXVAHSA-N
XLogP4.01
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone (CID 139482748) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c(C)s1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone?
The InChIKey is VJSJEKLUYPJLAF-QMTHXVAHSA-N. The full InChI is InChI=1S/C19H21F2N5OS/c1-10-4-5-25(18(27)13-6-11(2)28-12(13)3)8-14(10)16-7-15(17(20)21)24-19-22-9-23-26(16)19/h6-7,9-10,14,17H,4-5,8H2,1-3H3/t10-,14-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone has a molecular weight of 405.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone is sourced from PubChem (CID 139482748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).