15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C34H32Cl2F3N5O2 — CID 166056120

About 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056120) has the molecular formula C34H32Cl2F3N5O2 and a molecular weight of 670.56 g/mol. Its IUPAC name is 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 166056120
• Molecular Formula: C34H32Cl2F3N5O2
• Molecular Weight: 670.56 g/mol
• Exact Mass: 669.19
• IUPAC Name: 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CCc3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C34H32Cl2F3N5O2/c1-6-24(45)42-14-18-7-8-19-32(43(18)13-17(42)5)20-11-23(37)25(26-27(38)21(35)12-22(36)29(26)40)28(39)33(20)44(34(19)46)31-16(4)9-10-41-30(31)15(2)3/h6,9-12,15,17-18H,1,7-8,13-14,40H2,2-5H3
• InChIKey: RCGPWSVGXZDGSV-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.56
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056120) is 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CCc3c(c4cc(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is RCGPWSVGXZDGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2F3N5O2/c1-6-24(45)42-14-18-7-8-19-32(43(18)13-17(42)5)20-11-23(37)25(26-27(38)21(35)12-22(36)29(26)40)28(39)33(20)44(34(19)46)31-16(4)9-10-41-30(31)15(2)3/h6,9-12,15,17-18H,1,7-8,13-14,40H2,2-5H3.

What are the key properties of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 670.56 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-14,16-difluoro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).