(1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide

C36H39F3N8O5S — CID 166767144

IUPAC(1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCS(=O)(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C36H39F3N8O5S/c1-19-9-10-28(36(37,38)39)43-33(19)44-34(50)27-14-35-18-42-53(51,52)11-7-5-6-8-23-12-24(25-15-40-22(4)41-16-25)13-26-30(21(3)48)45-46(31(23)26)17-29(49)47(27)32(35)20(35)2/h9-10,12-13,15-16,20,27,32,42H,5-8,11,14,17-18H2,1-4H3,(H,43,44,50)/t20-,27-,32?,35+/m0/s1
InChIKeyQQHONPDOVYAZBR-KRAWSLOXSA-N
MW752.82 g/mol
LogP4.62
Rot. Bonds4

About (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide

(1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (PubChem CID 166767144) has the molecular formula C36H39F3N8O5S and a molecular weight of 752.82 g/mol. Its IUPAC name is (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.

Molecular Properties

Compound Name(1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
PubChem CID166767144
Molecular FormulaC36H39F3N8O5S
Molecular Weight752.82 g/mol
Exact Mass752.27
IUPAC Name(1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCS(=O)(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C36H39F3N8O5S/c1-19-9-10-28(36(37,38)39)43-33(19)44-34(50)27-14-35-18-42-53(51,52)11-7-5-6-8-23-12-24(25-15-40-22(4)41-16-25)13-26-30(21(3)48)45-46(31(23)26)17-29(49)47(27)32(35)20(35)2/h9-10,12-13,15-16,20,27,32,42H,5-8,11,14,17-18H2,1-4H3,(H,43,44,50)/t20-,27-,32?,35+/m0/s1
InChIKeyQQHONPDOVYAZBR-KRAWSLOXSA-N
XLogP4.62
TPSA169.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.82
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The IUPAC name of (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (CID 166767144) is (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.
What is the SMILES notation for (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The canonical SMILES for (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCS(=O)(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)C1[C@@H]3C.
What is the InChIKey of (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The InChIKey is QQHONPDOVYAZBR-KRAWSLOXSA-N. The full InChI is InChI=1S/C36H39F3N8O5S/c1-19-9-10-28(36(37,38)39)43-33(19)44-34(50)27-14-35-18-42-53(51,52)11-7-5-6-8-23-12-24(25-15-40-22(4)41-16-25)13-26-30(21(3)48)45-46(31(23)26)17-29(49)47(27)32(35)20(35)2/h9-10,12-13,15-16,20,27,32,42H,5-8,11,14,17-18H2,1-4H3,(H,43,44,50)/t20-,27-,32?,35+/m0/s1.
What are the key properties of (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
(1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide has a molecular weight of 752.82 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22R,24S)-15-acetyl-22-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,19-trioxo-4λ6-thia-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is sourced from PubChem (CID 166767144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).