N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C21H19BrN4OS — CID 24803305

IUPACN-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyFLJNUPIJNHQZPV-AWEZNQCLSA-N
MW455.38 g/mol
LogP4.35
Rot. Bonds6

About N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803305) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803305
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC NameN-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyFLJNUPIJNHQZPV-AWEZNQCLSA-N
XLogP4.35
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide
CID 57382314
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
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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 N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803305) is N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is FLJNUPIJNHQZPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h1-9,11,14H,10,12,23H2,(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-phenylpropan-2-yl]-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).