5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C33H32F3N5O2 — CID 166056526

About 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 166056526) has the molecular formula C33H32F3N5O2 and a molecular weight of 587.65 g/mol. Its IUPAC name is 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

• Compound Name: 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• PubChem CID: 166056526
• Molecular Formula: C33H32F3N5O2
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.25
• IUPAC Name: 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• SMILES: C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(N)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C33H32F3N5O2/c1-6-25(42)39-15-19-12-21-31(40(19)14-18(39)5)20-13-23(35)27(26-22(34)8-7-9-24(26)37)28(36)32(20)41(33(21)43)30-17(4)10-11-38-29(30)16(2)3/h6-11,13,16,18-19H,1,12,14-15,37H2,2-5H3
• InChIKey: ISUXLGBDZKFJBM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The IUPAC name of 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 166056526) is 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

What is the SMILES notation for 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The canonical SMILES for 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(N)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The InChIKey is ISUXLGBDZKFJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O2/c1-6-25(42)39-15-19-12-21-31(40(19)14-18(39)5)20-13-23(35)27(26-22(34)8-7-9-24(26)37)28(36)32(20)41(33(21)43)30-17(4)10-11-38-29(30)16(2)3/h6-11,13,16,18-19H,1,12,14-15,37H2,2-5H3.

What are the key properties of 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 587.65 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-6-fluorophenyl)-4,6-difluoro-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 166056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).