2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone

C27H28ClFN4O2 — CID 160692480

About 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone

2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone (PubChem CID 160692480) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone
• PubChem CID: 160692480
• Molecular Formula: C27H28ClFN4O2
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.19
• IUPAC Name: 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone
• SMILES: C#Cc1cc(F)c(C[C@@H]2CCC[C@H](CC(=O)N3CCOCC3)C2)nc1-c1c[nH]c2ncc(Cl)cc12
• InChI: InChI=1S/C27H28ClFN4O2/c1-2-19-13-23(29)24(32-26(19)22-16-31-27-21(22)14-20(28)15-30-27)11-17-4-3-5-18(10-17)12-25(34)33-6-8-35-9-7-33/h1,13-18H,3-12H2,(H,30,31)/t17-,18+/m1/s1
• InChIKey: MSBXHOXBKMLICK-MSOLQXFVSA-N
• XLogP: 5.00
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone (CID 160692480) is 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone is C#Cc1cc(F)c(C[C@@H]2CCC[C@H](CC(=O)N3CCOCC3)C2)nc1-c1c[nH]c2ncc(Cl)cc12.

What is the InChIKey of 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone?

The InChIKey is MSBXHOXBKMLICK-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c1-2-19-13-23(29)24(32-26(19)22-16-31-27-21(22)14-20(28)15-30-27)11-17-4-3-5-18(10-17)12-25(34)33-6-8-35-9-7-33/h1,13-18H,3-12H2,(H,30,31)/t17-,18+/m1/s1.

What are the key properties of 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone?

2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone has a molecular weight of 495.00 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 160692480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).