4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide

C16H16N6O2 — CID 100637153

IUPAC4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide
SMILESC[C@@H](CNC(=O)c1cc(C#N)c[nH]1)N(C)C(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C16H16N6O2/c1-10(7-21-15(23)13-3-11(5-17)8-19-13)22(2)16(24)14-4-12(6-18)9-20-14/h3-4,8-10,19-20H,7H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyUAQLDVCBDXKEFT-JTQLQIEISA-N
MW324.34 g/mol
LogP0.98
Rot. Bonds5

About 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide (PubChem CID 100637153) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide
PubChem CID100637153
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide
SMILESC[C@@H](CNC(=O)c1cc(C#N)c[nH]1)N(C)C(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C16H16N6O2/c1-10(7-21-15(23)13-3-11(5-17)8-19-13)22(2)16(24)14-4-12(6-18)9-20-14/h3-4,8-10,19-20H,7H2,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyUAQLDVCBDXKEFT-JTQLQIEISA-N
XLogP0.98
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-methyl-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16110287
N-benzyl-1H-pyrrole-2-carboxamide
CID 11019886
N-benzyl-N-methyl-1H-pyrrole-2-carboxamide
CID 11085165
N-2-phenylethyl-1H-pyrrole-2-carboxamide
CID 16110286
N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 16110288
N-((4-Methylphenyl)methyl)-1H-pyrrole-2-carboxamide
CID 1489245
6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
CID 638578
Anthelvencin A
CID 202542
N-methyl-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 16110289
N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 16110290
N-methyl-N-(4-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 16110291
N-methyl-N-(1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 16110296

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide (CID 100637153) is 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide is C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)N(C)C(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is UAQLDVCBDXKEFT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N6O2/c1-10(7-21-15(23)13-3-11(5-17)8-19-13)22(2)16(24)14-4-12(6-18)9-20-14/h3-4,8-10,19-20H,7H2,1-2H3,(H,21,23)/t10-/m0/s1.
What are the key properties of 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-2-[(4-cyano-1H-pyrrole-2-carbonyl)-methylamino]propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 100637153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).