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

C22H21BrN4OS — CID 69102545

IUPACN-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(CCc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H21BrN4OS/c23-18-12-19(29-20(18)16-8-10-25-21-17(16)9-11-26-21)22(28)27-15(13-24)7-6-14-4-2-1-3-5-14/h1-5,8-12,15H,6-7,13,24H2,(H,25,26)(H,27,28)
InChIKeyMEAPFIIWOHKGLI-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.74
Rot. Bonds7

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

N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 69102545) has the molecular formula C22H21BrN4OS and a molecular weight of 469.41 g/mol. Its IUPAC name is N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID69102545
Molecular FormulaC22H21BrN4OS
Molecular Weight469.41 g/mol
Exact Mass468.06
IUPAC NameN-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(CCc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H21BrN4OS/c23-18-12-19(29-20(18)16-8-10-25-21-17(16)9-11-26-21)22(28)27-15(13-24)7-6-14-4-2-1-3-5-14/h1-5,8-12,15H,6-7,13,24H2,(H,25,26)(H,27,28)
InChIKeyMEAPFIIWOHKGLI-UHFFFAOYSA-N
XLogP4.74
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-1-phenylpropyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24802788
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CID 69102089
N-(1-amino-3-phenylpropan-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
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4-bromo-N-[2-(methylamino)-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 70315371
N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102357
N-(1-amino-4-phenylbutan-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68726589
N-(2-amino-1-phenylethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
CID 70315373
3-amino-2-phenyl-N-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]propanamide
CID 24805106
N-[(2R)-1-amino-4-phenylbutan-2-yl]-2-phenylbenzamide
CID 68727278
4-amino-2-phenyl-N-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]butanamide
CID 24805107
4-bromo-5-(2-methylpyrazol-3-yl)-N-(1-phenylpentan-2-yl)thiophene-2-carboxamide
CID 58201475
[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

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 69102545) is N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(CCc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is MEAPFIIWOHKGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4OS/c23-18-12-19(29-20(18)16-8-10-25-21-17(16)9-11-26-21)22(28)27-15(13-24)7-6-14-4-2-1-3-5-14/h1-5,8-12,15H,6-7,13,24H2,(H,25,26)(H,27,28).
What are the key properties of N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-phenylbutan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 69102545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).