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

C21H20F2N6O2 — CID 139482163

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone
SMILESCc1nc2cccc(C(=O)N3CC[C@@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)C3)c2o1
InChIInChI=1S/C21H20F2N6O2/c1-11-6-7-28(20(30)13-4-3-5-15-18(13)31-12(2)26-15)9-14(11)17-8-16(19(22)23)27-21-24-10-25-29(17)21/h3-5,8,10-11,14,19H,6-7,9H2,1-2H3/t11-,14-/m1/s1
InChIKeyATNMVNHJEYGKAU-BXUZGUMPSA-N
MW426.43 g/mol
LogP3.78
Rot. Bonds3

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone (PubChem CID 139482163) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 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-methyl-1,3-benzoxazol-7-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-methyl-1,3-benzoxazol-7-yl)methanone
PubChem CID139482163
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone
SMILESCc1nc2cccc(C(=O)N3CC[C@@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)C3)c2o1
InChIInChI=1S/C21H20F2N6O2/c1-11-6-7-28(20(30)13-4-3-5-15-18(13)31-12(2)26-15)9-14(11)17-8-16(19(22)23)27-21-24-10-25-29(17)21/h3-5,8,10-11,14,19H,6-7,9H2,1-2H3/t11-,14-/m1/s1
InChIKeyATNMVNHJEYGKAU-BXUZGUMPSA-N
XLogP3.78
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methyl-1,3-benzoxazol-7-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-methyl-1,3-benzoxazol-7-yl)methanone (CID 139482163) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methyl-1,3-benzoxazol-7-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-methyl-1,3-benzoxazol-7-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-methyl-1,3-benzoxazol-7-yl)methanone is Cc1nc2cccc(C(=O)N3CC[C@@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)C3)c2o1.
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-methyl-1,3-benzoxazol-7-yl)methanone?
The InChIKey is ATNMVNHJEYGKAU-BXUZGUMPSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-11-6-7-28(20(30)13-4-3-5-15-18(13)31-12(2)26-15)9-14(11)17-8-16(19(22)23)27-21-24-10-25-29(17)21/h3-5,8,10-11,14,19H,6-7,9H2,1-2H3/t11-,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-methyl-1,3-benzoxazol-7-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone has a molecular weight of 426.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-1,3-benzoxazol-7-yl)methanone is sourced from PubChem (CID 139482163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).