N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide

C16H18N6O — CID 164640584

IUPACN-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn([C@H]2CCN(Cc3ccnc(C#N)c3)C2)n1
InChIInChI=1S/C16H18N6O/c1-12(23)19-16-4-7-22(20-16)15-3-6-21(11-15)10-13-2-5-18-14(8-13)9-17/h2,4-5,7-8,15H,3,6,10-11H2,1H3,(H,19,20,23)/t15-/m0/s1
InChIKeySRNASGAABOYYGK-HNNXBMFYSA-N
MW310.36 g/mol
LogP1.56
Rot. Bonds4

About N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide

N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide (PubChem CID 164640584) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide
PubChem CID164640584
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC NameN-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn([C@H]2CCN(Cc3ccnc(C#N)c3)C2)n1
InChIInChI=1S/C16H18N6O/c1-12(23)19-16-4-7-22(20-16)15-3-6-21(11-15)10-13-2-5-18-14(8-13)9-17/h2,4-5,7-8,15H,3,6,10-11H2,1H3,(H,19,20,23)/t15-/m0/s1
InChIKeySRNASGAABOYYGK-HNNXBMFYSA-N
XLogP1.56
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide (CID 164640584) is N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn([C@H]2CCN(Cc3ccnc(C#N)c3)C2)n1.
What is the InChIKey of N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
The InChIKey is SRNASGAABOYYGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-12(23)19-16-4-7-22(20-16)15-3-6-21(11-15)10-13-2-5-18-14(8-13)9-17/h2,4-5,7-8,15H,3,6,10-11H2,1H3,(H,19,20,23)/t15-/m0/s1.
What are the key properties of N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide has a molecular weight of 310.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-1-[(2-cyano-4-pyridinyl)methyl]pyrrolidin-3-yl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 164640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).