(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

C17H28N6O2 — CID 128889287

IUPAC(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)NC2CCN(C3CCC3)CC2)C1
InChIInChI=1S/C17H28N6O2/c1-25-14-9-15(16-18-11-19-21-16)23(10-14)17(24)20-12-5-7-22(8-6-12)13-3-2-4-13/h11-15H,2-10H2,1H3,(H,20,24)(H,18,19,21)/t14-,15+/m1/s1
InChIKeyKBSGYEWYHONZSF-CABCVRRESA-N
MW348.45 g/mol
LogP1.29
Rot. Bonds4

About (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (PubChem CID 128889287) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
PubChem CID128889287
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)NC2CCN(C3CCC3)CC2)C1
InChIInChI=1S/C17H28N6O2/c1-25-14-9-15(16-18-11-19-21-16)23(10-14)17(24)20-12-5-7-22(8-6-12)13-3-2-4-13/h11-15H,2-10H2,1H3,(H,20,24)(H,18,19,21)/t14-,15+/m1/s1
InChIKeyKBSGYEWYHONZSF-CABCVRRESA-N
XLogP1.29
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (CID 128889287) is (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(C(=O)NC2CCN(C3CCC3)CC2)C1.
What is the InChIKey of (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is KBSGYEWYHONZSF-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N6O2/c1-25-14-9-15(16-18-11-19-21-16)23(10-14)17(24)20-12-5-7-22(8-6-12)13-3-2-4-13/h11-15H,2-10H2,1H3,(H,20,24)(H,18,19,21)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
(2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyclobutylpiperidin-4-yl)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 128889287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).