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

C41H45F3N6O4 — CID 167676022

IUPAC(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C41H45F3N6O4/c1-23-10-11-33(41(42,43)44)47-30(23)17-32(52)31-18-40-14-12-35(53)39(4,5)13-8-6-7-9-26-15-27(28-20-45-25(3)46-21-28)16-29-37(24(2)51)48-49(38(26)29)22-36(54)50(31)34(40)19-40/h10-11,15-16,20-21,31,34H,6-9,12-14,17-19,22H2,1-5H3/t31-,34+,40-/m0/s1
InChIKeyUVAHDUWPEDJSDM-HVSRTJLWSA-N
MW742.84 g/mol
LogP7.39
Rot. Bonds5

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

(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167676022) has the molecular formula C41H45F3N6O4 and a molecular weight of 742.84 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167676022
Molecular FormulaC41H45F3N6O4
Molecular Weight742.84 g/mol
Exact Mass742.35
IUPAC Name(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C41H45F3N6O4/c1-23-10-11-33(41(42,43)44)47-30(23)17-32(52)31-18-40-14-12-35(53)39(4,5)13-8-6-7-9-26-15-27(28-20-45-25(3)46-21-28)16-29-37(24(2)51)48-49(38(26)29)22-36(54)50(31)34(40)19-40/h10-11,15-16,20-21,31,34H,6-9,12-14,17-19,22H2,1-5H3/t31-,34+,40-/m0/s1
InChIKeyUVAHDUWPEDJSDM-HVSRTJLWSA-N
XLogP7.39
TPSA128.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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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Related Compounds

(1R,8E,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167711926
(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167670529
(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 159720625
(1S,5Z,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11,13,15(26),16-pentaene-9,20-dione
CID 167540821
(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-8,12(27),13,15,17-pentaene-4,21-dione
CID 158045485
(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one
CID 160826770
(1'R,22'R,25'S)-16'-acetyl-13'-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-20'-oxospiro[1,3-dioxane-5,5'-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-25'-carboxamide
CID 170423788
(1R,5R,8E,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrazin-2-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
CID 167644183
(1R,22R,25S)-16-acetyl-5,5,13-trimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167592299
(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167535116
(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one
CID 167686699
(5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
CID 157362590

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167676022) is (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[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)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is UVAHDUWPEDJSDM-HVSRTJLWSA-N. The full InChI is InChI=1S/C41H45F3N6O4/c1-23-10-11-33(41(42,43)44)47-30(23)17-32(52)31-18-40-14-12-35(53)39(4,5)13-8-6-7-9-26-15-27(28-20-45-25(3)46-21-28)16-29-37(24(2)51)48-49(38(26)29)22-36(54)50(31)34(40)19-40/h10-11,15-16,20-21,31,34H,6-9,12-14,17-19,22H2,1-5H3/t31-,34+,40-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 742.84 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167676022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).