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

C25H21N5OS — CID 24803300

IUPACN-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C25H21N5OS/c26-14-21(16-5-2-1-3-6-16)30-25(31)22-13-20(17-7-4-10-27-15-17)23(32-22)18-8-11-28-24-19(18)9-12-29-24/h1-13,15,21H,14,26H2,(H,28,29)(H,30,31)
InChIKeyUBUQHYCGGSQUBW-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.78
Rot. Bonds6

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

N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803300) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803300
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC NameN-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C25H21N5OS/c26-14-21(16-5-2-1-3-6-16)30-25(31)22-13-20(17-7-4-10-27-15-17)23(32-22)18-8-11-28-24-19(18)9-12-29-24/h1-13,15,21H,14,26H2,(H,28,29)(H,30,31)
InChIKeyUBUQHYCGGSQUBW-UHFFFAOYSA-N
XLogP4.78
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Chk1-IN-2
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CID 10122346
N-((S)-1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803305
N-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
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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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803300) is N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is UBUQHYCGGSQUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c26-14-21(16-5-2-1-3-6-16)30-25(31)22-13-20(17-7-4-10-27-15-17)23(32-22)18-8-11-28-24-19(18)9-12-29-24/h1-13,15,21H,14,26H2,(H,28,29)(H,30,31).
What are the key properties of N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).