(5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide

C36H36F4N8O4 — CID 156566787

IUPAC(5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C36H36F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35/h4,6,10-13,15-16,27H,5,7-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/b6-4+/t27-,35+/m0/s1
InChIKeyAJBXVLQEYHDXDA-DPHCFBKCSA-N
MW720.73 g/mol
LogP5.07
Rot. Bonds4

About (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide

(5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide (PubChem CID 156566787) has the molecular formula C36H36F4N8O4 and a molecular weight of 720.73 g/mol. Its IUPAC name is (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide.

Molecular Properties

Compound Name(5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide
PubChem CID156566787
Molecular FormulaC36H36F4N8O4
Molecular Weight720.73 g/mol
Exact Mass720.28
IUPAC Name(5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C36H36F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35/h4,6,10-13,15-16,27H,5,7-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/b6-4+/t27-,35+/m0/s1
InChIKeyAJBXVLQEYHDXDA-DPHCFBKCSA-N
XLogP5.07
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.73
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide?
The IUPAC name of (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide (CID 156566787) is (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide.
What is the SMILES notation for (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide?
The canonical SMILES for (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.
What is the InChIKey of (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide?
The InChIKey is AJBXVLQEYHDXDA-DPHCFBKCSA-N. The full InChI is InChI=1S/C36H36F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35/h4,6,10-13,15-16,27H,5,7-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/b6-4+/t27-,35+/m0/s1.
What are the key properties of (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide?
(5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide has a molecular weight of 720.73 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,14E)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaene-5-carboxamide is sourced from PubChem (CID 156566787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).