(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid

C35H37FN6O5 — CID 118731184

About (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid

(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (PubChem CID 118731184) has the molecular formula C35H37FN6O5 and a molecular weight of 640.72 g/mol. Its IUPAC name is (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
• PubChem CID: 118731184
• Molecular Formula: C35H37FN6O5
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.28
• IUPAC Name: (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)cnc1/C=C/C(=O)O
• InChI: InChI=1S/C35H37FN6O5/c1-3-47-33-27(13-15-30(43)44)38-20-29(39-33)40-34(46)35(16-7-17-35)41-32(45)22-10-14-28-25(18-22)21(2)31(26-12-11-23(36)19-37-26)42(28)24-8-5-4-6-9-24/h10-15,18-20,24H,3-9,16-17H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b15-13+
• InChIKey: RAPIJQHXBMXNLF-FYWRMAATSA-N
• XLogP: 6.23
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid (CID 118731184) is (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3ccc(F)cn3)n4C3CCCCC3)CCC2)cnc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

The InChIKey is RAPIJQHXBMXNLF-FYWRMAATSA-N. The full InChI is InChI=1S/C35H37FN6O5/c1-3-47-33-27(13-15-30(43)44)38-20-29(39-33)40-34(46)35(16-7-17-35)41-32(45)22-10-14-28-25(18-22)21(2)31(26-12-11-23(36)19-37-26)42(28)24-8-5-4-6-9-24/h10-15,18-20,24H,3-9,16-17H2,1-2H3,(H,41,45)(H,43,44)(H,39,40,46)/b15-13+.

What are the key properties of (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid?

(E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid has a molecular weight of 640.72 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[[1-[[1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methylindole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118731184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).