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

C22H21BrN4OS — CID 44592364

IUPACN-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C22H21BrN4OS/c23-17-13-19(29-20(17)15-8-11-25-21-16(15)9-12-26-21)22(28)27-18(7-4-10-24)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-13,18H,4,7,10,24H2,(H,25,26)(H,27,28)
InChIKeyWURGOIXNFGPAMJ-UHFFFAOYSA-N
MW469.41 g/mol
LogP5.26
Rot. Bonds7

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

N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 44592364) has the molecular formula C22H21BrN4OS and a molecular weight of 469.41 g/mol. Its IUPAC name is N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID44592364
Molecular FormulaC22H21BrN4OS
Molecular Weight469.41 g/mol
Exact Mass468.06
IUPAC NameN-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C22H21BrN4OS/c23-17-13-19(29-20(17)15-8-11-25-21-16(15)9-12-26-21)22(28)27-18(7-4-10-24)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-13,18H,4,7,10,24H2,(H,25,26)(H,27,28)
InChIKeyWURGOIXNFGPAMJ-UHFFFAOYSA-N
XLogP5.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 44592364) is N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is WURGOIXNFGPAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4OS/c23-17-13-19(29-20(17)15-8-11-25-21-16(15)9-12-26-21)22(28)27-18(7-4-10-24)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-13,18H,4,7,10,24H2,(H,25,26)(H,27,28).
What are the key properties of N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(4-amino-1-phenylbutyl)-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 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-phenylbutyl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44592364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).