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

C39H43F3N8O4 — CID 153306928

IUPAC(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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)CCCCC[C@@H](C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H43F3N8O4/c1-21-11-12-30(39(40,41)42)45-35(21)46-36(53)29-15-38-16-31(38)50(29)32(52)19-49-34-25(10-8-6-7-9-22(2)37(54)48(5)20-38)13-26(27-17-43-24(4)44-18-27)14-28(34)33(47-49)23(3)51/h11-14,17-18,22,29,31H,6-10,15-16,19-20H2,1-5H3,(H,45,46,53)/t22-,29+,31-,38+/m1/s1
InChIKeyFQPYWAGRESVXKR-WRGCTALPSA-N
MW744.82 g/mol
LogP5.94
Rot. Bonds4

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

(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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 153306928) has the molecular formula C39H43F3N8O4 and a molecular weight of 744.82 g/mol. Its IUPAC name is (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306928
Molecular FormulaC39H43F3N8O4
Molecular Weight744.82 g/mol
Exact Mass744.34
IUPAC Name(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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)CCCCC[C@@H](C)C(=O)N(C)C[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H43F3N8O4/c1-21-11-12-30(39(40,41)42)45-35(21)46-36(53)29-15-38-16-31(38)50(29)32(52)19-49-34-25(10-8-6-7-9-22(2)37(54)48(5)20-38)13-26(27-17-43-24(4)44-18-27)14-28(34)33(47-49)23(3)51/h11-14,17-18,22,29,31H,6-10,15-16,19-20H2,1-5H3,(H,45,46,53)/t22-,29+,31-,38+/m1/s1
InChIKeyFQPYWAGRESVXKR-WRGCTALPSA-N
XLogP5.94
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306928) is (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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)CCCCC[C@@H](C)C(=O)N(C)C[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,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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 FQPYWAGRESVXKR-WRGCTALPSA-N. The full InChI is InChI=1S/C39H43F3N8O4/c1-21-11-12-30(39(40,41)42)45-35(21)46-36(53)29-15-38-16-31(38)50(29)32(52)19-49-34-25(10-8-6-7-9-22(2)37(54)48(5)20-38)13-26(27-17-43-24(4)44-18-27)14-28(34)33(47-49)23(3)51/h11-14,17-18,22,29,31H,6-10,15-16,19-20H2,1-5H3,(H,45,46,53)/t22-,29+,31-,38+/m1/s1.
What are the key properties of (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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 744.82 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,22R,25S)-16-acetyl-3,5-dimethyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-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 153306928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).