2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide

C35H35F3N6O4 — CID 166056555

About 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide

2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide (PubChem CID 166056555) has the molecular formula C35H35F3N6O4 and a molecular weight of 660.70 g/mol. Its IUPAC name is 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide
• PubChem CID: 166056555
• Molecular Formula: C35H35F3N6O4
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.27
• IUPAC Name: 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide
• SMILES: C=CC(=O)N1C[C@@H]2CN(CC(N)=O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C35H35F3N6O4/c1-6-26(47)42-15-20-14-41(16-25(39)46)34-33(43(20)13-19(42)5)21-12-23(37)28(27-22(36)8-7-9-24(27)45)29(38)32(21)44(35(34)48)31-18(4)10-11-40-30(31)17(2)3/h6-12,17,19-20,45H,1,13-16H2,2-5H3,(H2,39,46)/t19-,20+/m1/s1
• InChIKey: KIAUGAABVKQCEF-UXHICEINSA-N
• XLogP: 4.50
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

The IUPAC name of 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide (CID 166056555) is 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide.

What is the SMILES notation for 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

The canonical SMILES for 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide is C=CC(=O)N1C[C@@H]2CN(CC(N)=O)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

The InChIKey is KIAUGAABVKQCEF-UXHICEINSA-N. The full InChI is InChI=1S/C35H35F3N6O4/c1-6-26(47)42-15-20-14-41(16-25(39)46)34-33(43(20)13-19(42)5)21-12-23(37)28(27-22(36)8-7-9-24(27)45)29(38)32(21)44(35(34)48)31-18(4)10-11-40-30(31)17(2)3/h6-12,17,19-20,45H,1,13-16H2,2-5H3,(H2,39,46)/t19-,20+/m1/s1.

What are the key properties of 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide?

2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide has a molecular weight of 660.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide is sourced from PubChem (CID 166056555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).