2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide

C18H19BrN4OS — CID 75597994

IUPAC2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
SMILESN#Cc1cc(Br)ccc1N1CCC(NC(=O)C(N)Cc2cccs2)C1
InChIInChI=1S/C18H19BrN4OS/c19-13-3-4-17(12(8-13)10-20)23-6-5-14(11-23)22-18(24)16(21)9-15-2-1-7-25-15/h1-4,7-8,14,16H,5-6,9,11,21H2,(H,22,24)
InChIKeyGSEMFEQEQLHHNE-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.65
Rot. Bonds5

About 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide

2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide (PubChem CID 75597994) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
PubChem CID75597994
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
SMILESN#Cc1cc(Br)ccc1N1CCC(NC(=O)C(N)Cc2cccs2)C1
InChIInChI=1S/C18H19BrN4OS/c19-13-3-4-17(12(8-13)10-20)23-6-5-14(11-23)22-18(24)16(21)9-15-2-1-7-25-15/h1-4,7-8,14,16H,5-6,9,11,21H2,(H,22,24)
InChIKeyGSEMFEQEQLHHNE-UHFFFAOYSA-N
XLogP2.65
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide (CID 75597994) is 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide is N#Cc1cc(Br)ccc1N1CCC(NC(=O)C(N)Cc2cccs2)C1.
What is the InChIKey of 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
The InChIKey is GSEMFEQEQLHHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c19-13-3-4-17(12(8-13)10-20)23-6-5-14(11-23)22-18(24)16(21)9-15-2-1-7-25-15/h1-4,7-8,14,16H,5-6,9,11,21H2,(H,22,24).
What are the key properties of 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 419.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 75597994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).