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

C21H26F2N6 — CID 146369762

IUPAC7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN(c2cc(C(C)(C)C)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H26F2N6/c1-13-6-8-28(18-9-14(5-7-24-18)21(2,3)4)11-15(13)17-10-16(19(22)23)27-20-25-12-26-29(17)20/h5,7,9-10,12-13,15,19H,6,8,11H2,1-4H3/t13-,15-/m1/s1
InChIKeyANYCXCQWHUHAKF-UKRRQHHQSA-N
MW400.48 g/mol
LogP4.38
Rot. Bonds3

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

7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 146369762) has the molecular formula C21H26F2N6 and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID146369762
Molecular FormulaC21H26F2N6
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN(c2cc(C(C)(C)C)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H26F2N6/c1-13-6-8-28(18-9-14(5-7-24-18)21(2,3)4)11-15(13)17-10-16(19(22)23)27-20-25-12-26-29(17)20/h5,7,9-10,12-13,15,19H,6,8,11H2,1-4H3/t13-,15-/m1/s1
InChIKeyANYCXCQWHUHAKF-UKRRQHHQSA-N
XLogP4.38
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 146369762) is 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is C[C@@H]1CCN(c2cc(C(C)(C)C)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ANYCXCQWHUHAKF-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H26F2N6/c1-13-6-8-28(18-9-14(5-7-24-18)21(2,3)4)11-15(13)17-10-16(19(22)23)27-20-25-12-26-29(17)20/h5,7,9-10,12-13,15,19H,6,8,11H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 400.48 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4R)-1-(4-tert-butyl-2-pyridinyl)-4-methylpiperidin-3-yl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 146369762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).