[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C20H22F2N6O — CID 129120905

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIInChI=1S/C20H22F2N6O/c1-11-4-5-27(19(29)14-6-12(2)25-13(3)7-14)9-15(11)17-8-16(18(21)22)26-20-23-10-24-28(17)20/h6-8,10-11,15,18H,4-5,9H2,1-3H3/t11-,15-/m1/s1
InChIKeyOKZITNMVZCTKEZ-IAQYHMDHSA-N
MW400.43 g/mol
LogP3.34
Rot. Bonds3

About [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 129120905) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 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]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID129120905
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIInChI=1S/C20H22F2N6O/c1-11-4-5-27(19(29)14-6-12(2)25-13(3)7-14)9-15(11)17-8-16(18(21)22)26-20-23-10-24-28(17)20/h6-8,10-11,15,18H,4-5,9H2,1-3H3/t11-,15-/m1/s1
InChIKeyOKZITNMVZCTKEZ-IAQYHMDHSA-N
XLogP3.34
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.34
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]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 129120905) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)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]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is OKZITNMVZCTKEZ-IAQYHMDHSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-11-4-5-27(19(29)14-6-12(2)25-13(3)7-14)9-15(11)17-8-16(18(21)22)26-20-23-10-24-28(17)20/h6-8,10-11,15,18H,4-5,9H2,1-3H3/t11-,15-/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]-(2,6-dimethyl-4-pyridinyl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 400.43 g/mol, XLogP of 3.34, 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]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 129120905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).