[(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H22N8O — CID 121439355

IUPAC[(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Nc2nccn3nccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22N8O/c1-15-6-7-16(26-20-19-8-9-23-28(19)13-12-22-20)14-27(15)21(30)17-4-2-3-5-18(17)29-24-10-11-25-29/h2-5,8-13,15-16H,6-7,14H2,1H3,(H,22,26)/t15-,16-/m1/s1
InChIKeyMDPBVUIHWMLXCY-HZPDHXFCSA-N
MW402.46 g/mol
LogP2.42
Rot. Bonds4

About [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121439355) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121439355
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name[(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Nc2nccn3nccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22N8O/c1-15-6-7-16(26-20-19-8-9-23-28(19)13-12-22-20)14-27(15)21(30)17-4-2-3-5-18(17)29-24-10-11-25-29/h2-5,8-13,15-16H,6-7,14H2,1H3,(H,22,26)/t15-,16-/m1/s1
InChIKeyMDPBVUIHWMLXCY-HZPDHXFCSA-N
XLogP2.42
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121439355) is [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Nc2nccn3nccc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MDPBVUIHWMLXCY-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22N8O/c1-15-6-7-16(26-20-19-8-9-23-28(19)13-12-22-20)14-27(15)21(30)17-4-2-3-5-18(17)29-24-10-11-25-29/h2-5,8-13,15-16H,6-7,14H2,1H3,(H,22,26)/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 402.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-(pyrazolo[1,5-a]pyrazin-4-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121439355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).