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

C16H20ClN5O4 — CID 170795482

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

(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 170795482) has the molecular formula C16H20ClN5O4 and a molecular weight of 381.82 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 170795482
• Molecular Formula: C16H20ClN5O4
• Molecular Weight: 381.82 g/mol
• Exact Mass: 381.12
• IUPAC Name: (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCCO)cc(Cl)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C16H20ClN5O4/c1-18-15(26)16-5-7(16)11(12(24)13(16)25)22-6-20-10-8(19-2-3-23)4-9(17)21-14(10)22/h4,6-7,11-13,23-25H,2-3,5H2,1H3,(H,18,26)(H,19,21)/t7-,11-,12+,13+,16-/m1/s1
• InChIKey: JJGRGCHOSVSGIG-SMUUOALFSA-N
• XLogP: -0.48
• TPSA: 132.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.82
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 170795482) is (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

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

The canonical SMILES for (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCCO)cc(Cl)nc31)[C@H](O)[C@@H]2O.

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

The InChIKey is JJGRGCHOSVSGIG-SMUUOALFSA-N. The full InChI is InChI=1S/C16H20ClN5O4/c1-18-15(26)16-5-7(16)11(12(24)13(16)25)22-6-20-10-8(19-2-3-23)4-9(17)21-14(10)22/h4,6-7,11-13,23-25H,2-3,5H2,1H3,(H,18,26)(H,19,21)/t7-,11-,12+,13+,16-/m1/s1.

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

(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 381.82 g/mol, XLogP of -0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 170795482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).