4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile

C16H26N4 — CID 125062339

IUPAC4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
SMILESCC[C@H](C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C16H26N4/c1-5-13(4)20-14(8-17)7-15(18)16(20)19-9-11(2)6-12(3)10-19/h7,11-13H,5-6,9-10,18H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeyBGAQGTBELNYSOL-AVGNSLFASA-N
MW274.41 g/mol
LogP3.40
Rot. Bonds3

About 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile

4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile (PubChem CID 125062339) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
PubChem CID125062339
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
SMILESCC[C@H](C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1
InChIInChI=1S/C16H26N4/c1-5-13(4)20-14(8-17)7-15(18)16(20)19-9-11(2)6-12(3)10-19/h7,11-13H,5-6,9-10,18H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeyBGAQGTBELNYSOL-AVGNSLFASA-N
XLogP3.40
TPSA57.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile (CID 125062339) is 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile is CC[C@H](C)n1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1.
What is the InChIKey of 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile?
The InChIKey is BGAQGTBELNYSOL-AVGNSLFASA-N. The full InChI is InChI=1S/C16H26N4/c1-5-13(4)20-14(8-17)7-15(18)16(20)19-9-11(2)6-12(3)10-19/h7,11-13H,5-6,9-10,18H2,1-4H3/t11-,12-,13-/m0/s1.
What are the key properties of 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile?
4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile has a molecular weight of 274.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 125062339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).