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

C21H20F2N6 — CID 146369808

IUPAC4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
SMILESC[C@@H]1CCN(c2ccnc3ccccc23)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H20F2N6/c1-13-7-9-28(18-6-8-24-16-5-3-2-4-14(16)18)11-15(13)19-10-17(20(22)23)27-21-25-12-26-29(19)21/h2-6,8,10,12-13,15,20H,7,9,11H2,1H3/t13-,15-/m1/s1
InChIKeyKTFNRBJVROVUIG-UKRRQHHQSA-N
MW394.43 g/mol
LogP4.24
Rot. Bonds3

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

4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline (PubChem CID 146369808) has the molecular formula C21H20F2N6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline.

Molecular Properties

Compound Name4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
PubChem CID146369808
Molecular FormulaC21H20F2N6
Molecular Weight394.43 g/mol
Exact Mass394.17
IUPAC Name4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
SMILESC[C@@H]1CCN(c2ccnc3ccccc23)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C21H20F2N6/c1-13-7-9-28(18-6-8-24-16-5-3-2-4-14(16)18)11-15(13)19-10-17(20(22)23)27-21-25-12-26-29(19)21/h2-6,8,10,12-13,15,20H,7,9,11H2,1H3/t13-,15-/m1/s1
InChIKeyKTFNRBJVROVUIG-UKRRQHHQSA-N
XLogP4.24
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341231
2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
CID 147383728
5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397759
5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 153452872
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
5-(1-fluoroethyl)-7-[(3S,4R)-4-methyl-1-(4-piperidin-1-yl-2-pyridinyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 155372777
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 139481957
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
5-(difluoromethyl)-7-[(3R,4S)-4-methyl-1-(oxan-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397685
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline?
The IUPAC name of 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline (CID 146369808) is 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline.
What is the SMILES notation for 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline?
The canonical SMILES for 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline is C[C@@H]1CCN(c2ccnc3ccccc23)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline?
The InChIKey is KTFNRBJVROVUIG-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H20F2N6/c1-13-7-9-28(18-6-8-24-16-5-3-2-4-14(16)18)11-15(13)19-10-17(20(22)23)27-21-25-12-26-29(19)21/h2-6,8,10,12-13,15,20H,7,9,11H2,1H3/t13-,15-/m1/s1.
What are the key properties of 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline?
4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline has a molecular weight of 394.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline is sourced from PubChem (CID 146369808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).