ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

C34H38F2N4O3 — CID 166558771

About ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (PubChem CID 166558771) has the molecular formula C34H38F2N4O3 and a molecular weight of 588.70 g/mol. Its IUPAC name is ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
• PubChem CID: 166558771
• Molecular Formula: C34H38F2N4O3
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.29
• IUPAC Name: ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(c2c(C(C)(C)CC#N)n(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)CC1
• InChI: InChI=1S/C34H38F2N4O3/c1-4-42-33(41)22-10-8-21(9-11-22)31-25-19-28-23(20-38-40(28)30-7-5-6-16-43-30)17-29(25)39(32(31)34(2,3)14-15-37)24-12-13-26(35)27(36)18-24/h12-13,17-22,30H,4-11,14,16H2,1-3H3
• InChIKey: NFOYMPFDKGNKFL-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 82.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (CID 166558771) is ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2c(C(C)(C)CC#N)n(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)CC1.

What is the InChIKey of ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?

The InChIKey is NFOYMPFDKGNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N4O3/c1-4-42-33(41)22-10-8-21(9-11-22)31-25-19-28-23(20-38-40(28)30-7-5-6-16-43-30)17-29(25)39(32(31)34(2,3)14-15-37)24-12-13-26(35)27(36)18-24/h12-13,17-22,30H,4-11,14,16H2,1-3H3.

What are the key properties of ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?

ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate has a molecular weight of 588.70 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166558771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).