(1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H24BrClN6O2 — CID 71679171

About (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 71679171) has the molecular formula C24H24BrClN6O2 and a molecular weight of 543.85 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 71679171
• Molecular Formula: C24H24BrClN6O2
• Molecular Weight: 543.85 g/mol
• Exact Mass: 542.08
• IUPAC Name: (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: NC(=O)[C@@H]1[C@H](Nc2c(Br)cnc3nc(-c4ccc(N5CCOCC5)c(Cl)c4)[nH]c23)[C@@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C24H24BrClN6O2/c25-15-11-28-24-21(20(15)29-19-13-2-1-12(9-13)18(19)22(27)33)30-23(31-24)14-3-4-17(16(26)10-14)32-5-7-34-8-6-32/h1-4,10-13,18-19H,5-9H2,(H2,27,33)(H2,28,29,30,31)/t12-,13-,18+,19-/m1/s1
• InChIKey: CMKLDWANZCGSEI-UDORUHSDSA-N
• XLogP: 3.97
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.85
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 71679171) is (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](Nc2c(Br)cnc3nc(-c4ccc(N5CCOCC5)c(Cl)c4)[nH]c23)[C@@H]2C=C[C@@H]1C2.

What is the InChIKey of (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CMKLDWANZCGSEI-UDORUHSDSA-N. The full InChI is InChI=1S/C24H24BrClN6O2/c25-15-11-28-24-21(20(15)29-19-13-2-1-12(9-13)18(19)22(27)33)30-23(31-24)14-3-4-17(16(26)10-14)32-5-7-34-8-6-32/h1-4,10-13,18-19H,5-9H2,(H2,27,33)(H2,28,29,30,31)/t12-,13-,18+,19-/m1/s1.

What are the key properties of (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 543.85 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S)-3-[[6-bromo-2-(3-chloro-4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 71679171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).