(5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide

C36H38F4N8O4 — CID 156566832

IUPAC(5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C36H38F4N8O4/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/h10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/t27-,35+/m0/s1
InChIKeyMIQSHAJDMNBIJF-JCVFDAPQSA-N
MW722.74 g/mol
LogP5.30
Rot. Bonds4

About (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide

(5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide (PubChem CID 156566832) has the molecular formula C36H38F4N8O4 and a molecular weight of 722.74 g/mol. Its IUPAC name is (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide
PubChem CID156566832
Molecular FormulaC36H38F4N8O4
Molecular Weight722.74 g/mol
Exact Mass722.30
IUPAC Name(5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C36H38F4N8O4/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/h10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/t27-,35+/m0/s1
InChIKeyMIQSHAJDMNBIJF-JCVFDAPQSA-N
XLogP5.30
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide?
The IUPAC name of (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide (CID 156566832) is (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide.
What is the SMILES notation for (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide?
The canonical SMILES for (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=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)-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-17(24),18,20,22-tetraene-5-carboxamide?
The InChIKey is MIQSHAJDMNBIJF-JCVFDAPQSA-N. The full InChI is InChI=1S/C36H38F4N8O4/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/h10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52)/t27-,35+/m0/s1.
What are the key properties of (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide?
(5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide has a molecular weight of 722.74 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-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-17(24),18,20,22-tetraene-5-carboxamide is sourced from PubChem (CID 156566832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).