N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide

C18H17N5O3 — CID 153484119

IUPACN-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccc[nH]1)NC(=O)c1c[nH]cc1-c1ccccn1
InChIInChI=1S/C18H17N5O3/c19-17(25)16(24)15(8-11-4-3-7-21-11)23-18(26)13-10-20-9-12(13)14-5-1-2-6-22-14/h1-7,9-10,15,20-21H,8H2,(H2,19,25)(H,23,26)
InChIKeyFJYYTCTUVMUTOT-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.80
Rot. Bonds7

About N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide

N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide (PubChem CID 153484119) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide
PubChem CID153484119
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccc[nH]1)NC(=O)c1c[nH]cc1-c1ccccn1
InChIInChI=1S/C18H17N5O3/c19-17(25)16(24)15(8-11-4-3-7-21-11)23-18(26)13-10-20-9-12(13)14-5-1-2-6-22-14/h1-7,9-10,15,20-21H,8H2,(H2,19,25)(H,23,26)
InChIKeyFJYYTCTUVMUTOT-UHFFFAOYSA-N
XLogP0.80
TPSA133.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide (CID 153484119) is N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide is NC(=O)C(=O)C(Cc1ccc[nH]1)NC(=O)c1c[nH]cc1-c1ccccn1.
What is the InChIKey of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide?
The InChIKey is FJYYTCTUVMUTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-17(25)16(24)15(8-11-4-3-7-21-11)23-18(26)13-10-20-9-12(13)14-5-1-2-6-22-14/h1-7,9-10,15,20-21H,8H2,(H2,19,25)(H,23,26).
What are the key properties of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide?
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 153484119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).