4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide

C16H21N5O — CID 94125172

IUPAC4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
SMILESC[C@H]1C[C@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H21N5O/c1-12-8-14(12)11-19-16(22)21-6-4-20(5-7-21)15-9-13(10-17)2-3-18-15/h2-3,9,12,14H,4-8,11H2,1H3,(H,19,22)/t12-,14-/m0/s1
InChIKeyUJUFOGKXLLMJAS-JSGCOSHPSA-N
MW299.38 g/mol
LogP1.44
Rot. Bonds3

About 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide

4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide (PubChem CID 94125172) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
PubChem CID94125172
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
SMILESC[C@H]1C[C@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H21N5O/c1-12-8-14(12)11-19-16(22)21-6-4-20(5-7-21)15-9-13(10-17)2-3-18-15/h2-3,9,12,14H,4-8,11H2,1H3,(H,19,22)/t12-,14-/m0/s1
InChIKeyUJUFOGKXLLMJAS-JSGCOSHPSA-N
XLogP1.44
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide (CID 94125172) is 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide is C[C@H]1C[C@H]1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide?
The InChIKey is UJUFOGKXLLMJAS-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-8-14(12)11-19-16(22)21-6-4-20(5-7-21)15-9-13(10-17)2-3-18-15/h2-3,9,12,14H,4-8,11H2,1H3,(H,19,22)/t12-,14-/m0/s1.
What are the key properties of 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide?
4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 94125172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).