(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

C109H136F2N12O12 — CID 167687648

IUPAC(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)CCCCCC(F)(F)CCC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC1(CCC[C@@]34C[C@@H](C(=O)Cc5nc(C)ccc5C)N(C(=O)C2)[C@@H]3C4)COCOC1.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCCC(=O)CC(C)(C)[C@H]1C[C@@H](C(=O)Cc3nc(C)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C38H48N4O5.C36H46N4O4.C35H42F2N4O3/c1-24-15-28-9-6-5-7-12-37(21-46-23-47-22-37)13-8-14-38-18-31(32(44)17-30-25(2)10-11-26(3)39-30)42(33(38)19-38)34(45)20-41-36(28)29(16-24)35(40-41)27(4)43;1-22-15-26-11-9-7-8-10-12-28(42)19-36(5,6)27-17-31(32(43)18-30-23(2)13-14-24(3)37-30)39(20-27)33(44)21-40-35(26)29(16-22)34(38-40)25(4)41;1-21-15-25-9-6-5-7-13-35(36,37)14-8-12-34-18-28(29(43)17-27-22(2)10-11-23(3)38-27)41(30(34)19-34)31(44)20-40-33(25)26(16-21)32(39-40)24(4)42/h10-11,15-16,31,33H,5-9,12-14,17-23H2,1-4H3;13-16,27,31H,7-12,17-21H2,1-6H3;10-11,15-16,28,30H,5-9,12-14,17-20H2,1-4H3/t31-,33+,38-;27-,31-;28-,30+,34-/m000/s1
InChIKeyWLMSPSHSSCAKDG-UPOPPEMRSA-N
MW1844.35 g/mol
LogP18.74
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (PubChem CID 167687648) has the molecular formula C109H136F2N12O12 and a molecular weight of 1844.35 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
PubChem CID167687648
Molecular FormulaC109H136F2N12O12
Molecular Weight1844.35 g/mol
Exact Mass1843.04
IUPAC Name(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)CCCCCC(F)(F)CCC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC1(CCC[C@@]34C[C@@H](C(=O)Cc5nc(C)ccc5C)N(C(=O)C2)[C@@H]3C4)COCOC1.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCCC(=O)CC(C)(C)[C@H]1C[C@@H](C(=O)Cc3nc(C)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C38H48N4O5.C36H46N4O4.C35H42F2N4O3/c1-24-15-28-9-6-5-7-12-37(21-46-23-47-22-37)13-8-14-38-18-31(32(44)17-30-25(2)10-11-26(3)39-30)42(33(38)19-38)34(45)20-41-36(28)29(16-24)35(40-41)27(4)43;1-22-15-26-11-9-7-8-10-12-28(42)19-36(5,6)27-17-31(32(43)18-30-23(2)13-14-24(3)37-30)39(20-27)33(44)21-40-35(26)29(16-22)34(38-40)25(4)41;1-21-15-25-9-6-5-7-13-35(36,37)14-8-12-34-18-28(29(43)17-27-22(2)10-11-23(3)38-27)41(30(34)19-34)31(44)20-40-33(25)26(16-21)32(39-40)24(4)42/h10-11,15-16,31,33H,5-9,12-14,17-23H2,1-4H3;13-16,27,31H,7-12,17-21H2,1-6H3;10-11,15-16,28,30H,5-9,12-14,17-20H2,1-4H3/t31-,33+,38-;27-,31-;28-,30+,34-/m000/s1
InChIKeyWLMSPSHSSCAKDG-UPOPPEMRSA-N
XLogP18.74
TPSA291.01 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.35
LogP ≤ 518.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (CID 167687648) is (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC(F)(F)CCC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC1(CCC[C@@]34C[C@@H](C(=O)Cc5nc(C)ccc5C)N(C(=O)C2)[C@@H]3C4)COCOC1.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCCC(=O)CC(C)(C)[C@H]1C[C@@H](C(=O)Cc3nc(C)ccc3C)N(C1)C(=O)C2.
What is the InChIKey of (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The InChIKey is WLMSPSHSSCAKDG-UPOPPEMRSA-N. The full InChI is InChI=1S/C38H48N4O5.C36H46N4O4.C35H42F2N4O3/c1-24-15-28-9-6-5-7-12-37(21-46-23-47-22-37)13-8-14-38-18-31(32(44)17-30-25(2)10-11-26(3)39-30)42(33(38)19-38)34(45)20-41-36(28)29(16-24)35(40-41)27(4)43;1-22-15-26-11-9-7-8-10-12-28(42)19-36(5,6)27-17-31(32(43)18-30-23(2)13-14-24(3)37-30)39(20-27)33(44)21-40-35(26)29(16-22)34(38-40)25(4)41;1-21-15-25-9-6-5-7-13-35(36,37)14-8-12-34-18-28(29(43)17-27-22(2)10-11-23(3)38-27)41(30(34)19-34)31(44)20-40-33(25)26(16-21)32(39-40)24(4)42/h10-11,15-16,31,33H,5-9,12-14,17-23H2,1-4H3;13-16,27,31H,7-12,17-21H2,1-6H3;10-11,15-16,28,30H,5-9,12-14,17-20H2,1-4H3/t31-,33+,38-;27-,31-;28-,30+,34-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione has a molecular weight of 1844.35 g/mol, XLogP of 18.74, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-5,5-difluoro-13-methyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1'R,22'R,25'S)-16'-acetyl-25'-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13'-methylspiro[1,3-dioxane-5,5'-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene]-20'-one;(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-8,8,19-trimethyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is sourced from PubChem (CID 167687648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).