(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

C65H81F5N8O8 — CID 167582033

IUPAC(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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)CCCCCCC(=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)CCCCCCc3cc(NCC(C)C)cc4c(C(C)=O)nn(c34)CC(=O)N1C2
InChIInChI=1S/C34H38F4N4O4.C31H43FN4O4/c1-20-14-23-8-6-4-5-7-9-24(44)12-13-33(35)17-27(28(45)16-26-21(2)10-11-29(39-26)34(36,37)38)41(19-33)30(46)18-42-32(23)25(15-20)31(40-42)22(3)43;1-5-27(39)26-16-31(32)13-12-24(38)11-9-7-6-8-10-22-14-23(33-17-20(2)3)15-25-29(21(4)37)34-36(30(22)25)18-28(40)35(26)19-31/h10-11,14-15,27H,4-9,12-13,16-19H2,1-3H3;14-15,20,26,33H,5-13,16-19H2,1-4H3/t27-,33+;26-,31+/m00/s1
InChIKeyHHLUQVSTBJYWAB-VMNHZFBKSA-N
MW1197.40 g/mol
LogP11.70
Rot. Bonds10

About (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (PubChem CID 167582033) has the molecular formula C65H81F5N8O8 and a molecular weight of 1197.40 g/mol. Its IUPAC name is (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
PubChem CID167582033
Molecular FormulaC65H81F5N8O8
Molecular Weight1197.40 g/mol
Exact Mass1196.61
IUPAC Name(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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)CCCCCCC(=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)CCCCCCc3cc(NCC(C)C)cc4c(C(C)=O)nn(c34)CC(=O)N1C2
InChIInChI=1S/C34H38F4N4O4.C31H43FN4O4/c1-20-14-23-8-6-4-5-7-9-24(44)12-13-33(35)17-27(28(45)16-26-21(2)10-11-29(39-26)34(36,37)38)41(19-33)30(46)18-42-32(23)25(15-20)31(40-42)22(3)43;1-5-27(39)26-16-31(32)13-12-24(38)11-9-7-6-8-10-22-14-23(33-17-20(2)3)15-25-29(21(4)37)34-36(30(22)25)18-28(40)35(26)19-31/h10-11,14-15,27H,4-9,12-13,16-19H2,1-3H3;14-15,20,26,33H,5-13,16-19H2,1-4H3/t27-,33+;26-,31+/m00/s1
InChIKeyHHLUQVSTBJYWAB-VMNHZFBKSA-N
XLogP11.70
TPSA203.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.40
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione 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 (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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 (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (CID 167582033) is (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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 (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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 (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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)CCCCCCC(=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)CCCCCCc3cc(NCC(C)C)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]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The InChIKey is HHLUQVSTBJYWAB-VMNHZFBKSA-N. The full InChI is InChI=1S/C34H38F4N4O4.C31H43FN4O4/c1-20-14-23-8-6-4-5-7-9-24(44)12-13-33(35)17-27(28(45)16-26-21(2)10-11-29(39-26)34(36,37)38)41(19-33)30(46)18-42-32(23)25(15-20)31(40-42)22(3)43;1-5-27(39)26-16-31(32)13-12-24(38)11-9-7-6-8-10-22-14-23(33-17-20(2)3)15-25-29(21(4)37)34-36(30(22)25)18-28(40)35(26)19-31/h10-11,14-15,27H,4-9,12-13,16-19H2,1-3H3;14-15,20,26,33H,5-13,16-19H2,1-4H3/t27-,33+;26-,31+/m00/s1.
What are the key properties of (5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
(5S,7R)-22-acetyl-7-fluoro-19-methyl-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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 1197.40 g/mol, XLogP of 11.70, 10 rotatable bonds, 1 hydrogen bond donors, and 14 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]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpropylamino)-5-propanoyl-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 167582033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).