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

C21H26F2N6 — CID 142341137

IUPAC5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C(C)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIInChI=1S/C21H26F2N6/c1-12-5-6-28(15(4)16-7-13(2)26-14(3)8-16)10-17(12)19-9-18(20(22)23)27-21-24-11-25-29(19)21/h7-9,11-12,15,17,20H,5-6,10H2,1-4H3/t12-,15?,17-/m1/s1
InChIKeyHKYRMLVINFVKFK-XURPUJGUSA-N
MW400.48 g/mol
LogP4.26
Rot. Bonds4

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

5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 142341137) has the molecular formula C21H26F2N6 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID142341137
Molecular FormulaC21H26F2N6
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C(C)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
InChIInChI=1S/C21H26F2N6/c1-12-5-6-28(15(4)16-7-13(2)26-14(3)8-16)10-17(12)19-9-18(20(22)23)27-21-24-11-25-29(19)21/h7-9,11-12,15,17,20H,5-6,10H2,1-4H3/t12-,15?,17-/m1/s1
InChIKeyHKYRMLVINFVKFK-XURPUJGUSA-N
XLogP4.26
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 142341137) is 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C(C)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1.
What is the InChIKey of 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HKYRMLVINFVKFK-XURPUJGUSA-N. The full InChI is InChI=1S/C21H26F2N6/c1-12-5-6-28(15(4)16-7-13(2)26-14(3)8-16)10-17(12)19-9-18(20(22)23)27-21-24-11-25-29(19)21/h7-9,11-12,15,17,20H,5-6,10H2,1-4H3/t12-,15?,17-/m1/s1.
What are the key properties of 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 400.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142341137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).