(6R,7S,14Z)-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-6-carboxamide

C36H36F4N8O4 — CID 163199726

IUPAC(6R,7S,14Z)-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-6-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C\CCCC(=O)NC[C@]1(F)CN(C[C@@H]1C(=O)Nc1nc(C(F)(F)F)ccc1C)C(=O)C2
InChIInChI=1S/C36H36F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-16-47-19-35(27,37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-14-41-22(3)42-15-25)13-26-31(21(2)49)46-48(32(23)26)17-30(47)51/h4,6,10-15,27H,5,7-9,16-19H2,1-3H3,(H,43,50)(H,44,45,52)/b6-4-/t27-,35+/m1/s1
InChIKeyBWRJJGFBNZLDSF-PSTTWSDLSA-N
MW720.73 g/mol
LogP4.93
Rot. Bonds4

About (6R,7S,14Z)-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-6-carboxamide

(6R,7S,14Z)-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-6-carboxamide (PubChem CID 163199726) has the molecular formula C36H36F4N8O4 and a molecular weight of 720.73 g/mol. Its IUPAC name is (6R,7S,14Z)-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-6-carboxamide.

Molecular Properties

Compound Name(6R,7S,14Z)-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-6-carboxamide
PubChem CID163199726
Molecular FormulaC36H36F4N8O4
Molecular Weight720.73 g/mol
Exact Mass720.28
IUPAC Name(6R,7S,14Z)-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-6-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C\CCCC(=O)NC[C@]1(F)CN(C[C@@H]1C(=O)Nc1nc(C(F)(F)F)ccc1C)C(=O)C2
InChIInChI=1S/C36H36F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-16-47-19-35(27,37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-14-41-22(3)42-15-25)13-26-31(21(2)49)46-48(32(23)26)17-30(47)51/h4,6,10-15,27H,5,7-9,16-19H2,1-3H3,(H,43,50)(H,44,45,52)/b6-4-/t27-,35+/m1/s1
InChIKeyBWRJJGFBNZLDSF-PSTTWSDLSA-N
XLogP4.93
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.73
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R,7S,14Z)-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-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,14Z)-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-6-carboxamide?
The IUPAC name of (6R,7S,14Z)-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-6-carboxamide (CID 163199726) is (6R,7S,14Z)-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-6-carboxamide.
What is the SMILES notation for (6R,7S,14Z)-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-6-carboxamide?
The canonical SMILES for (6R,7S,14Z)-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-6-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C\CCCC(=O)NC[C@]1(F)CN(C[C@@H]1C(=O)Nc1nc(C(F)(F)F)ccc1C)C(=O)C2.
What is the InChIKey of (6R,7S,14Z)-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-6-carboxamide?
The InChIKey is BWRJJGFBNZLDSF-PSTTWSDLSA-N. The full InChI is InChI=1S/C36H36F4N8O4/c1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-16-47-19-35(27,37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-14-41-22(3)42-15-25)13-26-31(21(2)49)46-48(32(23)26)17-30(47)51/h4,6,10-15,27H,5,7-9,16-19H2,1-3H3,(H,43,50)(H,44,45,52)/b6-4-/t27-,35+/m1/s1.
What are the key properties of (6R,7S,14Z)-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-6-carboxamide?
(6R,7S,14Z)-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-6-carboxamide has a molecular weight of 720.73 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,14Z)-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-6-carboxamide is sourced from PubChem (CID 163199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).