(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

About (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 158703948) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name	(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID	158703948
Molecular Formula	C23H25N5O3S
Molecular Weight	451.55 g/mol
Exact Mass	451.17
IUPAC Name	(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILES	CCNc1cc(C#Cc2ccc(C)s2)nc2c1ncn2[C@H]1C(O)C(O)[C@]2(C(=O)NC)CC12
InChI	InChI=1S/C23H25N5O3S/c1-4-25-16-9-13(6-8-14-7-5-12(2)32-14)27-21-17(16)26-11-28(21)18-15-10-23(15,22(31)24-3)20(30)19(18)29/h5,7,9,11,15,18-20,29-30H,4,10H2,1-3H3,(H,24,31)(H,25,27)/t15?,18-,19?,20?,23+/m1/s1
InChIKey	JVXCFZPECBJDGK-CQXJTKRTSA-N
XLogP	1.66
TPSA	112.30 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 158703948) is (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CCNc1cc(C#Cc2ccc(C)s2)nc2c1ncn2[C@H]1C(O)C(O)[C@]2(C(=O)NC)CC12.

What is the InChIKey of (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is JVXCFZPECBJDGK-CQXJTKRTSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-25-16-9-13(6-8-14-7-5-12(2)32-14)27-21-17(16)26-11-28(21)18-15-10-23(15,22(31)24-3)20(30)19(18)29/h5,7,9,11,15,18-20,29-30H,4,10H2,1-3H3,(H,24,31)(H,25,27)/t15?,18-,19?,20?,23+/m1/s1.

What are the key properties of (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 158703948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).