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

C50H44Cl2N10O2S2 — CID 172871710

IUPACbis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride
SMILESCl.Cl.NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/2C25H21N5OS.2ClH/c2*26-14-21(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;;/h2*1-13,15,21H,14,26H2,(H,28,29)(H,30,31);2*1H
InChIKeyFACMSPPDGOXQDM-UHFFFAOYSA-N
MW952.01 g/mol
LogP10.41
Rot. Bonds12

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

bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride (PubChem CID 172871710) has the molecular formula C50H44Cl2N10O2S2 and a molecular weight of 952.01 g/mol. Its IUPAC name is bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride.

Molecular Properties

Compound Namebis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride
PubChem CID172871710
Molecular FormulaC50H44Cl2N10O2S2
Molecular Weight952.01 g/mol
Exact Mass950.25
IUPAC Namebis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride
SMILESCl.Cl.NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/2C25H21N5OS.2ClH/c2*26-14-21(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;;/h2*1-13,15,21H,14,26H2,(H,28,29)(H,30,31);2*1H
InChIKeyFACMSPPDGOXQDM-UHFFFAOYSA-N
XLogP10.41
TPSA193.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.01
LogP ≤ 510.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride?
The IUPAC name of bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride (CID 172871710) is bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride.
What is the SMILES notation for bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride?
The canonical SMILES for bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride is Cl.Cl.NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride?
The InChIKey is FACMSPPDGOXQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21N5OS.2ClH/c2*26-14-21(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;;/h2*1-13,15,21H,14,26H2,(H,28,29)(H,30,31);2*1H.
What are the key properties of bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride?
bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride has a molecular weight of 952.01 g/mol, XLogP of 10.41, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride is sourced from PubChem (CID 172871710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).