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

C21H19BrN4OS — CID 24802788

IUPACN-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C21H19BrN4OS/c22-16-12-18(21(27)26-17(6-9-23)13-4-2-1-3-5-13)28-19(16)14-7-10-24-20-15(14)8-11-25-20/h1-5,7-8,10-12,17H,6,9,23H2,(H,24,25)(H,26,27)
InChIKeyLFVNJRHXJWMHHS-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.87
Rot. Bonds6

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

N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24802788) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24802788
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC NameN-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C21H19BrN4OS/c22-16-12-18(21(27)26-17(6-9-23)13-4-2-1-3-5-13)28-19(16)14-7-10-24-20-15(14)8-11-25-20/h1-5,7-8,10-12,17H,6,9,23H2,(H,24,25)(H,26,27)
InChIKeyLFVNJRHXJWMHHS-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102545
4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 70315371
N-(2-amino-1-phenylethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
CID 70315373
4-amino-2-phenyl-N-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]butanamide
CID 24805107
N-(2-amino-1-phenylethyl)-5-[1-(benzenesulfonyl)-3-phenylpyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carboxamide
CID 70316378
[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid
CID 69102721
N-(1-amino-3-phenylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102089
3-amino-2-phenyl-N-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]propanamide
CID 24805106
N-(2-aminoethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803135
N-(2-amino-1-phenylethyl)-4-bromo-5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 163794446
N-(1-amino-3-phenylpropan-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
CID 24803465
N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 50923592

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24802788) is N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is LFVNJRHXJWMHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c22-16-12-18(21(27)26-17(6-9-23)13-4-2-1-3-5-13)28-19(16)14-7-10-24-20-15(14)8-11-25-20/h1-5,7-8,10-12,17H,6,9,23H2,(H,24,25)(H,26,27).
What are the key properties of N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(3-amino-1-phenylpropyl)-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 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24802788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).