5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide

C19H28N6O — CID 129334635

IUPAC5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2Cc2nnc(C3CC3)n2C)n1C
InChIInChI=1S/C19H28N6O/c1-20-19(26)16-10-9-14(23(16)2)15-6-4-5-11-25(15)12-17-21-22-18(24(17)3)13-7-8-13/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,20,26)/t15-/m0/s1
InChIKeyHKHXNHRPYZQOJK-HNNXBMFYSA-N
MW356.47 g/mol
LogP2.12
Rot. Bonds5

About 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide

5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 129334635) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID129334635
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2Cc2nnc(C3CC3)n2C)n1C
InChIInChI=1S/C19H28N6O/c1-20-19(26)16-10-9-14(23(16)2)15-6-4-5-11-25(15)12-17-21-22-18(24(17)3)13-7-8-13/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,20,26)/t15-/m0/s1
InChIKeyHKHXNHRPYZQOJK-HNNXBMFYSA-N
XLogP2.12
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide (CID 129334635) is 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide is CNC(=O)c1ccc([C@@H]2CCCCN2Cc2nnc(C3CC3)n2C)n1C.
What is the InChIKey of 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is HKHXNHRPYZQOJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-20-19(26)16-10-9-14(23(16)2)15-6-4-5-11-25(15)12-17-21-22-18(24(17)3)13-7-8-13/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,20,26)/t15-/m0/s1.
What are the key properties of 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 129334635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).