(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C36H39F3N8O4 — CID 153306504

IUPAC(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H39F3N8O4/c1-20-10-11-28(36(37,38)39)43-33(20)44-34(50)27-14-35-15-29(35)47(27)30(49)18-46-32-24(31(45-46)21(2)48)13-26(23-16-40-22(3)41-17-23)42-25(32)9-7-5-4-6-8-12-51-19-35/h10-11,13,16-17,27,29H,4-9,12,14-15,18-19H2,1-3H3,(H,43,44,50)/t27-,29+,35-/m0/s1
InChIKeyMWFRWKGVUPUIKT-AETKFNHJSA-N
MW704.75 g/mol
LogP5.64
Rot. Bonds4

About (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153306504) has the molecular formula C36H39F3N8O4 and a molecular weight of 704.75 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306504
Molecular FormulaC36H39F3N8O4
Molecular Weight704.75 g/mol
Exact Mass704.30
IUPAC Name(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H39F3N8O4/c1-20-10-11-28(36(37,38)39)43-33(20)44-34(50)27-14-35-15-29(35)47(27)30(49)18-46-32-24(31(45-46)21(2)48)13-26(23-16-40-22(3)41-17-23)42-25(32)9-7-5-4-6-8-12-51-19-35/h10-11,13,16-17,27,29H,4-9,12,14-15,18-19H2,1-3H3,(H,43,44,50)/t27-,29+,35-/m0/s1
InChIKeyMWFRWKGVUPUIKT-AETKFNHJSA-N
XLogP5.64
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-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,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306504) is (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-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,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is MWFRWKGVUPUIKT-AETKFNHJSA-N. The full InChI is InChI=1S/C36H39F3N8O4/c1-20-10-11-28(36(37,38)39)43-33(20)44-34(50)27-14-35-15-29(35)47(27)30(49)18-46-32-24(31(45-46)21(2)48)13-26(23-16-40-22(3)41-17-23)42-25(32)9-7-5-4-6-8-12-51-19-35/h10-11,13,16-17,27,29H,4-9,12,14-15,18-19H2,1-3H3,(H,43,44,50)/t27-,29+,35-/m0/s1.
What are the key properties of (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 704.75 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-3-oxa-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153306504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).