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

C23H20N6OS — CID 24803301

IUPACN-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C23H20N6OS/c24-11-19(14-4-2-1-3-5-14)29-23(30)20-10-18(15-12-27-28-13-15)21(31-20)16-6-8-25-22-17(16)7-9-26-22/h1-10,12-13,19H,11,24H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPUBMTSUNTTWJEJ-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.11
Rot. Bonds6

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

N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803301) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803301
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC NameN-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C23H20N6OS/c24-11-19(14-4-2-1-3-5-14)29-23(30)20-10-18(15-12-27-28-13-15)21(31-20)16-6-8-25-22-17(16)7-9-26-22/h1-10,12-13,19H,11,24H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyPUBMTSUNTTWJEJ-UHFFFAOYSA-N
XLogP4.11
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803301) is N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is PUBMTSUNTTWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c24-11-19(14-4-2-1-3-5-14)29-23(30)20-10-18(15-12-27-28-13-15)21(31-20)16-6-8-25-22-17(16)7-9-26-22/h1-10,12-13,19H,11,24H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).