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

C22H21BrN4OS — CID 24804133

IUPAC4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCNCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H21BrN4OS/c1-24-13-15(11-14-5-3-2-4-6-14)27-22(28)19-12-18(23)20(29-19)16-7-9-25-21-17(16)8-10-26-21/h2-10,12,15,24H,11,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyBRLXUPIHNDAEAI-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.61
Rot. Bonds7

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

4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24804133) has the molecular formula C22H21BrN4OS and a molecular weight of 469.41 g/mol. Its IUPAC name is 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24804133
Molecular FormulaC22H21BrN4OS
Molecular Weight469.41 g/mol
Exact Mass468.06
IUPAC Name4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESCNCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIInChI=1S/C22H21BrN4OS/c1-24-13-15(11-14-5-3-2-4-6-14)27-22(28)19-12-18(23)20(29-19)16-7-9-25-21-17(16)8-10-26-21/h2-10,12,15,24H,11,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyBRLXUPIHNDAEAI-UHFFFAOYSA-N
XLogP4.61
TPSA69.81 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 ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24804133) is 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is CNCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1.
What is the InChIKey of 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is BRLXUPIHNDAEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4OS/c1-24-13-15(11-14-5-3-2-4-6-14)27-22(28)19-12-18(23)20(29-19)16-7-9-25-21-17(16)8-10-26-21/h2-10,12,15,24H,11,13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(methylamino)-3-phenylpropan-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24804133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).