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

C23H22N4OS — CID 24803303

IUPACN-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(C2CC2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C23H22N4OS/c24-13-19(15-4-2-1-3-5-15)27-23(28)20-12-18(14-6-7-14)21(29-20)16-8-10-25-22-17(16)9-11-26-22/h1-5,8-12,14,19H,6-7,13,24H2,(H,25,26)(H,27,28)
InChIKeyZXAIWDLCJKVDIG-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.60
Rot. Bonds6

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

N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 24803303) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID24803303
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc(C2CC2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C23H22N4OS/c24-13-19(15-4-2-1-3-5-15)27-23(28)20-12-18(14-6-7-14)21(29-20)16-8-10-25-22-17(16)9-11-26-22/h1-5,8-12,14,19H,6-7,13,24H2,(H,25,26)(H,27,28)
InChIKeyZXAIWDLCJKVDIG-UHFFFAOYSA-N
XLogP4.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide
CID 57382314
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
CID 24804134
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
N-((S)-1-amino-3-(4-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592505
Type II inhibitor, 8
CID 53348080
N-((S)-1-amino-3-(2-fluorophenyl)propan-2-yl)-4-bromo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 44592503
3-[(3-fluorophenyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[2,3-d]pyrimidin-4-one
CID 156018235
N-[3-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-carboxamide
CID 168279025

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 24803303) is N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(NC(=O)c1cc(C2CC2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
The InChIKey is ZXAIWDLCJKVDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c24-13-19(15-4-2-1-3-5-15)27-23(28)20-12-18(14-6-7-14)21(29-20)16-8-10-25-22-17(16)9-11-26-22/h1-5,8-12,14,19H,6-7,13,24H2,(H,25,26)(H,27,28).
What are the key properties of N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?
N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-4-cyclopropyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24803303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).