(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione

C97H114F3N17O12 — CID 167555656

IUPAC(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)NCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCNc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCCNc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H38F3N5O4.C32H38N6O4.C31H38N6O4/c1-19-13-23-31(21(3)43)40-41-18-30(46)42-26(27(45)15-24-20(2)8-9-28(39-24)34(35,36)37)16-33(17-29(33)42)11-10-22(44)7-5-4-6-12-38-25(14-19)32(23)41;1-4-27(41)26-14-32-10-9-23(40)8-6-5-7-11-33-25-13-21(22-16-34-20(3)35-17-22)12-24-30(19(2)39)36-37(31(24)25)18-29(42)38(26)28(32)15-32;1-4-26(39)25-13-31-14-27(31)37(25)28(40)17-36-30-23(29(35-36)19(2)38)11-21(22-15-33-20(3)34-16-22)12-24(30)32-9-7-5-6-8-10-41-18-31/h8-9,13-14,26,29,38H,4-7,10-12,15-18H2,1-3H3;12-13,16-17,26,28,33H,4-11,14-15,18H2,1-3H3;11-12,15-16,25,27,32H,4-10,13-14,17-18H2,1-3H3/t26-,29+,33-;26-,28+,32-;25-,27+,31-/m000/s1
InChIKeyCZBQAIUQIAJGPI-MMQGPERTSA-N
MW1767.08 g/mol
LogP14.80
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione (PubChem CID 167555656) has the molecular formula C97H114F3N17O12 and a molecular weight of 1767.08 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione
PubChem CID167555656
Molecular FormulaC97H114F3N17O12
Molecular Weight1767.08 g/mol
Exact Mass1765.88
IUPAC Name(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)NCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCNc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCCNc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H38F3N5O4.C32H38N6O4.C31H38N6O4/c1-19-13-23-31(21(3)43)40-41-18-30(46)42-26(27(45)15-24-20(2)8-9-28(39-24)34(35,36)37)16-33(17-29(33)42)11-10-22(44)7-5-4-6-12-38-25(14-19)32(23)41;1-4-27(41)26-14-32-10-9-23(40)8-6-5-7-11-33-25-13-21(22-16-34-20(3)35-17-22)12-24-30(19(2)39)36-37(31(24)25)18-29(42)38(26)28(32)15-32;1-4-26(39)25-13-31-14-27(31)37(25)28(40)17-36-30-23(29(35-36)19(2)38)11-21(22-15-33-20(3)34-16-22)12-24(30)32-9-7-5-6-8-10-41-18-31/h8-9,13-14,26,29,38H,4-7,10-12,15-18H2,1-3H3;12-13,16-17,26,28,33H,4-11,14-15,18H2,1-3H3;11-12,15-16,25,27,32H,4-10,13-14,17-18H2,1-3H3/t26-,29+,33-;26-,28+,32-;25-,27+,31-/m000/s1
InChIKeyCZBQAIUQIAJGPI-MMQGPERTSA-N
XLogP14.80
TPSA360.72 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.08
LogP ≤ 514.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),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-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione (CID 167555656) is (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCNc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCCNc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione?
The InChIKey is CZBQAIUQIAJGPI-MMQGPERTSA-N. The full InChI is InChI=1S/C34H38F3N5O4.C32H38N6O4.C31H38N6O4/c1-19-13-23-31(21(3)43)40-41-18-30(46)42-26(27(45)15-24-20(2)8-9-28(39-24)34(35,36)37)16-33(17-29(33)42)11-10-22(44)7-5-4-6-12-38-25(14-19)32(23)41;1-4-27(41)26-14-32-10-9-23(40)8-6-5-7-11-33-25-13-21(22-16-34-20(3)35-17-22)12-24-30(19(2)39)36-37(31(24)25)18-29(42)38(26)28(32)15-32;1-4-26(39)25-13-31-14-27(31)37(25)28(40)17-36-30-23(29(35-36)19(2)38)11-21(22-15-33-20(3)34-16-22)12-24(30)32-9-7-5-6-8-10-41-18-31/h8-9,13-14,26,29,38H,4-7,10-12,15-18H2,1-3H3;12-13,16-17,26,28,33H,4-11,14-15,18H2,1-3H3;11-12,15-16,25,27,32H,4-10,13-14,17-18H2,1-3H3/t26-,29+,33-;26-,28+,32-;25-,27+,31-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione has a molecular weight of 1767.08 g/mol, XLogP of 14.80, 12 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione is sourced from PubChem (CID 167555656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).