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

C37H41F3N8O4 — CID 156566517

IUPAC(1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H41F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29,35,52H,4-9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45)/t27-,29+,35?,36-/m0/s1
InChIKeyAIGHUWUJRKYWMM-MHAQPUHXSA-N
MW718.78 g/mol
LogP5.14
Rot. Bonds5

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

(1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 156566517) has the molecular formula C37H41F3N8O4 and a molecular weight of 718.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID156566517
Molecular FormulaC37H41F3N8O4
Molecular Weight718.78 g/mol
Exact Mass718.32
IUPAC Name(1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H41F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29,35,52H,4-9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45)/t27-,29+,35?,36-/m0/s1
InChIKeyAIGHUWUJRKYWMM-MHAQPUHXSA-N
XLogP5.14
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 156566517) is (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=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-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is AIGHUWUJRKYWMM-MHAQPUHXSA-N. The full InChI is InChI=1S/C37H41F3N8O4/c1-20-10-11-28(37(38,39)40)44-34(20)45-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-4-5-7-9-30(50)43-19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(46-47)21(2)49/h10-13,16-17,27,29,35,52H,4-9,14-15,18-19H2,1-3H3,(H,43,50)(H,44,45)/t27-,29+,35?,36-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 718.78 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-25-[hydroxy-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 156566517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).