[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone

C21H27N7O2 — CID 121313974

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone
SMILESCc1cnn(-c2ncccc2C(=O)N2C[C@H](n3ncc(C(C)(C)O)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H27N7O2/c1-14-10-23-27(12-14)19-17(6-5-9-22-19)20(29)26-13-16(8-7-15(26)2)28-24-11-18(25-28)21(3,4)30/h5-6,9-12,15-16,30H,7-8,13H2,1-4H3/t15-,16-/m1/s1
InChIKeyZNPUQEYHUBRERL-HZPDHXFCSA-N
MW409.49 g/mol
LogP2.26
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone (PubChem CID 121313974) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone
PubChem CID121313974
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone
SMILESCc1cnn(-c2ncccc2C(=O)N2C[C@H](n3ncc(C(C)(C)O)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H27N7O2/c1-14-10-23-27(12-14)19-17(6-5-9-22-19)20(29)26-13-16(8-7-15(26)2)28-24-11-18(25-28)21(3,4)30/h5-6,9-12,15-16,30H,7-8,13H2,1-4H3/t15-,16-/m1/s1
InChIKeyZNPUQEYHUBRERL-HZPDHXFCSA-N
XLogP2.26
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone (CID 121313974) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone is Cc1cnn(-c2ncccc2C(=O)N2C[C@H](n3ncc(C(C)(C)O)n3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone?
The InChIKey is ZNPUQEYHUBRERL-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-14-10-23-27(12-14)19-17(6-5-9-22-19)20(29)26-13-16(8-7-15(26)2)28-24-11-18(25-28)21(3,4)30/h5-6,9-12,15-16,30H,7-8,13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone has a molecular weight of 409.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-[2-(4-methylpyrazol-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 121313974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).