(1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C37H41F3N8O5S — CID 156566876

IUPAC(1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCS(=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/C37H41F3N8O5S/c1-20-10-11-29(37(38,39)40)44-34(20)45-35(51)28-15-36-19-43-54(52,53)12-8-6-5-7-9-24-13-25(26-16-41-23(4)42-17-26)14-27-31(22(3)49)46-47(32(24)27)18-30(50)48(28)33(36)21(36)2/h10-11,13-14,16-17,21,28,33,43H,5-9,12,15,18-19H2,1-4H3,(H,44,45,51)/t21-,28-,33?,36+/m0/s1
InChIKeyFGDVOIKROODHIB-OBBQGLFESA-N
MW766.85 g/mol
LogP5.01
Rot. Bonds4

About (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 156566876) has the molecular formula C37H41F3N8O5S and a molecular weight of 766.85 g/mol. Its IUPAC name is (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID156566876
Molecular FormulaC37H41F3N8O5S
Molecular Weight766.85 g/mol
Exact Mass766.29
IUPAC Name(1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCS(=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/C37H41F3N8O5S/c1-20-10-11-29(37(38,39)40)44-34(20)45-35(51)28-15-36-19-43-54(52,53)12-8-6-5-7-9-24-13-25(26-16-41-23(4)42-17-26)14-27-31(22(3)49)46-47(32(24)27)18-30(50)48(28)33(36)21(36)2/h10-11,13-14,16-17,21,28,33,43H,5-9,12,15,18-19H2,1-4H3,(H,44,45,51)/t21-,28-,33?,36+/m0/s1
InChIKeyFGDVOIKROODHIB-OBBQGLFESA-N
XLogP5.01
TPSA169.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 156566876) is (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCS(=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,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is FGDVOIKROODHIB-OBBQGLFESA-N. The full InChI is InChI=1S/C37H41F3N8O5S/c1-20-10-11-29(37(38,39)40)44-34(20)45-35(51)28-15-36-19-43-54(52,53)12-8-6-5-7-9-24-13-25(26-16-41-23(4)42-17-26)14-27-31(22(3)49)46-47(32(24)27)18-30(50)48(28)33(36)21(36)2/h10-11,13-14,16-17,21,28,33,43H,5-9,12,15,18-19H2,1-4H3,(H,44,45,51)/t21-,28-,33?,36+/m0/s1.
What are the key properties of (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 766.85 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,23R,25S)-16-acetyl-23-methyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4,20-trioxo-4λ6-thia-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 156566876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).