(4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C34H31ClF4N6O3 — CID 171576615

About (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 171576615) has the molecular formula C34H31ClF4N6O3 and a molecular weight of 686.12 g/mol. Its IUPAC name is (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 171576615
• Molecular Formula: C34H31ClF4N6O3
• Molecular Weight: 686.12 g/mol
• Exact Mass: 685.23
• IUPAC Name: (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)[C@H](C)CN2c2c1c(=O)n(-c1c(C)ccnc1C(C)C)c1nc(-c3cccc(C(F)(F)F)c3F)c(Cl)cc21
• InChI: InChI=1S/C34H31ClF4N6O3/c1-7-24(46)43-15-23-32(47)42(6)30-29(44(23)14-18(43)5)20-13-22(35)27(19-9-8-10-21(25(19)36)34(37,38)39)41-31(20)45(33(30)48)28-17(4)11-12-40-26(28)16(2)3/h7-13,16,18,23H,1,14-15H2,2-6H3/t18-,23-/m1/s1/i6D3
• InChIKey: MZHSDJUMYPBKSA-JSHIDYHISA-N
• XLogP: 6.26
• TPSA: 91.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.12
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 171576615) is (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)[C@H](C)CN2c2c1c(=O)n(-c1c(C)ccnc1C(C)C)c1nc(-c3cccc(C(F)(F)F)c3F)c(Cl)cc21.

What is the InChIKey of (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is MZHSDJUMYPBKSA-JSHIDYHISA-N. The full InChI is InChI=1S/C34H31ClF4N6O3/c1-7-24(46)43-15-23-32(47)42(6)30-29(44(23)14-18(43)5)20-13-22(35)27(19-9-8-10-21(25(19)36)34(37,38)39)41-31(20)45(33(30)48)28-17(4)11-12-40-26(28)16(2)3/h7-13,16,18,23H,1,14-15H2,2-6H3/t18-,23-/m1/s1/i6D3.

What are the key properties of (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 686.12 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-chloro-15-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 171576615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).