3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide

C20H17BrN4OS — CID 24802961

IUPAC3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide
SMILESNCC(C(=O)Nc1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C20H17BrN4OS/c21-16-10-17(25-20(26)15(11-22)12-4-2-1-3-5-12)27-18(16)13-6-8-23-19-14(13)7-9-24-19/h1-10,15H,11,22H2,(H,23,24)(H,25,26)
InChIKeyFUHANCRIAJEKGA-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.73
Rot. Bonds5

About 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide

3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide (PubChem CID 24802961) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide
PubChem CID24802961
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Name3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide
SMILESNCC(C(=O)Nc1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C20H17BrN4OS/c21-16-10-17(25-20(26)15(11-22)12-4-2-1-3-5-12)27-18(16)13-6-8-23-19-14(13)7-9-24-19/h1-10,15H,11,22H2,(H,23,24)(H,25,26)
InChIKeyFUHANCRIAJEKGA-UHFFFAOYSA-N
XLogP4.73
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-((S)-1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803305
N-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24804134
N-((S)-1-amino-3-cyclohexylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24804780
N-((S)-1-amino-3-(2-(trifluoromethyl)phenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44591843
N-((S)-1-amino-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44591844
N-((S)-1-amino-3-(3-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592504
N-((S)-1-amino-3-(4-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592505
N-((S)-1-amino-3-(2-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592503
3-[(3-fluorophenyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[2,3-d]pyrimidin-4-one
CID 156018235
2-Phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiazol-2-yl]-acetamide
CID 11515518
2-[3-(methanesulfonamido)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetamide
CID 11539162
N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24802788

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide?
The IUPAC name of 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide (CID 24802961) is 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide.
What is the SMILES notation for 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide?
The canonical SMILES for 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide is NCC(C(=O)Nc1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide?
The InChIKey is FUHANCRIAJEKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c21-16-10-17(25-20(26)15(11-22)12-4-2-1-3-5-12)27-18(16)13-6-8-23-19-14(13)7-9-24-19/h1-10,15H,11,22H2,(H,23,24)(H,25,26).
What are the key properties of 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide?
3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide has a molecular weight of 441.35 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]-2-phenylpropanamide is sourced from PubChem (CID 24802961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).