(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C36H39F3N8O5 — CID 156566865

IUPAC(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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)CCCCCOC(O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H39F3N8O5/c1-19-8-9-27(36(37,38)39)43-32(19)44-33(50)26-13-35-14-28(35)47(26)29(49)17-46-31-22(7-5-4-6-10-52-34(51)42-18-35)11-23(24-15-40-21(3)41-16-24)12-25(31)30(45-46)20(2)48/h8-9,11-12,15-16,26,28,34,42,51H,4-7,10,13-14,17-18H2,1-3H3,(H,43,44,50)/t26-,28+,34?,35-/m0/s1
InChIKeyAJUXRNMINKQCRV-QMSRJLKFSA-N
MW720.75 g/mol
LogP4.33
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 156566865) has the molecular formula C36H39F3N8O5 and a molecular weight of 720.75 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID156566865
Molecular FormulaC36H39F3N8O5
Molecular Weight720.75 g/mol
Exact Mass720.30
IUPAC Name(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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)CCCCCOC(O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H39F3N8O5/c1-19-8-9-27(36(37,38)39)43-32(19)44-33(50)26-13-35-14-28(35)47(26)29(49)17-46-31-22(7-5-4-6-10-52-34(51)42-18-35)11-23(24-15-40-21(3)41-16-24)12-25(31)30(45-46)20(2)48/h8-9,11-12,15-16,26,28,34,42,51H,4-7,10,13-14,17-18H2,1-3H3,(H,43,44,50)/t26-,28+,34?,35-/m0/s1
InChIKeyAJUXRNMINKQCRV-QMSRJLKFSA-N
XLogP4.33
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 156566865) is (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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)CCCCCOC(O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 AJUXRNMINKQCRV-QMSRJLKFSA-N. The full InChI is InChI=1S/C36H39F3N8O5/c1-19-8-9-27(36(37,38)39)43-32(19)44-33(50)26-13-35-14-28(35)47(26)29(49)17-46-31-22(7-5-4-6-10-52-34(51)42-18-35)11-23(24-15-40-21(3)41-16-24)12-25(31)30(45-46)20(2)48/h8-9,11-12,15-16,26,28,34,42,51H,4-7,10,13-14,17-18H2,1-3H3,(H,43,44,50)/t26-,28+,34?,35-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 720.75 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-4-hydroxy-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20-oxo-5-oxa-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 156566865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).