(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione

C100H114F9N15O12 — CID 167671713

IUPAC(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)CCCCCC1(CC1)C(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.CCC(=O)[C@@H]1C[C@]2(F)CCC(=O)CCCCCNc3cc(-c4cnc(C)nc4)cc4c(C(C)=O)nn(c34)CC(=O)N1C2
InChIInChI=1S/C36H40F4N4O4.C33H37F4N5O4.C31H37FN6O4/c1-21-15-24-7-5-4-6-11-34(13-14-34)30(47)10-12-35(37)18-27(28(46)17-26-22(2)8-9-29(41-26)36(38,39)40)43(20-35)31(48)19-44-33(24)25(16-21)32(42-44)23(3)45;1-19-13-23-30(21(3)43)40-42-17-29(46)41-18-32(34,11-10-22(44)7-5-4-6-12-38-25(14-19)31(23)42)16-26(41)27(45)15-24-20(2)8-9-28(39-24)33(35,36)37;1-4-27(41)26-14-31(32)10-9-23(40)8-6-5-7-11-33-25-13-21(22-15-34-20(3)35-16-22)12-24-29(19(2)39)36-38(30(24)25)17-28(42)37(26)18-31/h8-9,15-16,27H,4-7,10-14,17-20H2,1-3H3;8-9,13-14,26,38H,4-7,10-12,15-18H2,1-3H3;12-13,15-16,26,33H,4-11,14,17-18H2,1-3H3/t27-,35+;26-,32+;26-,31+/m000/s1
InChIKeyUFEBLZWKOHSTKG-NPWZEKGKSA-N
MW1889.09 g/mol
LogP16.99
Rot. Bonds12

About (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione

(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione (PubChem CID 167671713) has the molecular formula C100H114F9N15O12 and a molecular weight of 1889.09 g/mol. Its IUPAC name is (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione.

Molecular Properties

Compound Name(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione
PubChem CID167671713
Molecular FormulaC100H114F9N15O12
Molecular Weight1889.09 g/mol
Exact Mass1887.86
IUPAC Name(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)CCCCCC1(CC1)C(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.CCC(=O)[C@@H]1C[C@]2(F)CCC(=O)CCCCCNc3cc(-c4cnc(C)nc4)cc4c(C(C)=O)nn(c34)CC(=O)N1C2
InChIInChI=1S/C36H40F4N4O4.C33H37F4N5O4.C31H37FN6O4/c1-21-15-24-7-5-4-6-11-34(13-14-34)30(47)10-12-35(37)18-27(28(46)17-26-22(2)8-9-29(41-26)36(38,39)40)43(20-35)31(48)19-44-33(24)25(16-21)32(42-44)23(3)45;1-19-13-23-30(21(3)43)40-42-17-29(46)41-18-32(34,11-10-22(44)7-5-4-6-12-38-25(14-19)31(23)42)16-26(41)27(45)15-24-20(2)8-9-28(39-24)33(35,36)37;1-4-27(41)26-14-31(32)10-9-23(40)8-6-5-7-11-33-25-13-21(22-15-34-20(3)35-16-22)12-24-29(19(2)39)36-38(30(24)25)17-28(42)37(26)18-31/h8-9,15-16,27H,4-7,10-14,17-20H2,1-3H3;8-9,13-14,26,38H,4-7,10-12,15-18H2,1-3H3;12-13,15-16,26,33H,4-11,14,17-18H2,1-3H3/t27-,35+;26-,32+;26-,31+/m000/s1
InChIKeyUFEBLZWKOHSTKG-NPWZEKGKSA-N
XLogP16.99
TPSA343.64 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.09
LogP ≤ 516.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione?
The IUPAC name of (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione (CID 167671713) is (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione.
What is the SMILES notation for (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione?
The canonical SMILES for (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione is CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC1(CC1)C(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.CC(=O)c1nn2c3c(cc(C)cc13)NCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.CCC(=O)[C@@H]1C[C@]2(F)CCC(=O)CCCCCNc3cc(-c4cnc(C)nc4)cc4c(C(C)=O)nn(c34)CC(=O)N1C2.
What is the InChIKey of (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione?
The InChIKey is UFEBLZWKOHSTKG-NPWZEKGKSA-N. The full InChI is InChI=1S/C36H40F4N4O4.C33H37F4N5O4.C31H37FN6O4/c1-21-15-24-7-5-4-6-11-34(13-14-34)30(47)10-12-35(37)18-27(28(46)17-26-22(2)8-9-29(41-26)36(38,39)40)43(20-35)31(48)19-44-33(24)25(16-21)32(42-44)23(3)45;1-19-13-23-30(21(3)43)40-42-17-29(46)41-18-32(34,11-10-22(44)7-5-4-6-12-38-25(14-19)31(23)42)16-26(41)27(45)15-24-20(2)8-9-28(39-24)33(35,36)37;1-4-27(41)26-14-31(32)10-9-23(40)8-6-5-7-11-33-25-13-21(22-15-34-20(3)35-16-22)12-24-29(19(2)39)36-38(30(24)25)17-28(42)37(26)18-31/h8-9,15-16,27H,4-7,10-14,17-20H2,1-3H3;8-9,13-14,26,38H,4-7,10-12,15-18H2,1-3H3;12-13,15-16,26,33H,4-11,14,17-18H2,1-3H3/t27-,35+;26-,32+;26-,31+/m000/s1.
What are the key properties of (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione?
(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione has a molecular weight of 1889.09 g/mol, XLogP of 16.99, 12 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]spiro[1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-11,1'-cyclopropane]-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,16,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17,19,21(24),22-tetraene-3,10-dione is sourced from PubChem (CID 167671713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).