CID 158195288

C92H146Cl3F8N29O10 — CID 158195288

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C#N)c(Cl)n1.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C#N)c(Nc2cccc(-n3cccn3)c2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CO.N#Cc1cnc(Cl)nc1Cl.Nc1cccc(-n2cccn2)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C25H30F2N8O3.C25H28F2N8O2.C16H20ClF2N5O2.C11H20F2N2O2.C9H9N3.C5HCl2N3.CH4O.17H2/c1-24(2,3)38-23(37)32-18-9-5-10-25(26,27)19(18)33-22-29-14-17(20(28)36)21(34-22)31-15-7-4-8-16(13-15)35-12-6-11-30-35;1-24(2,3)37-23(36)32-19-9-5-10-25(26,27)20(19)33-22-29-15-16(14-28)21(34-22)31-17-7-4-8-18(13-17)35-12-6-11-30-35;1-15(2,3)26-14(25)22-10-5-4-6-16(18,19)11(10)23-13-21-8-9(7-20)12(17)24-13;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;10-8-3-1-4-9(7-8)12-6-2-5-11-12;6-4-3(1-8)2-9-5(7)10-4;1-2;;;;;;;;;;;;;;;;;/h4,6-8,11-14,18-19H,5,9-10H2,1-3H3,(H2,28,36)(H,32,37)(H2,29,31,33,34);4,6-8,11-13,15,19-20H,5,9-10H2,1-3H3,(H,32,36)(H2,29,31,33,34);8,10-11H,4-6H2,1-3H3,(H,22,25)(H,21,23,24);7-8H,4-6,14H2,1-3H3,(H,15,16);1-7H,10H2;2H;2H,1H3;17*1H/t18-,19-;19-,20-;10-,11-;7-,8-;;;;;;;;;;;;;;;;;;;;/m0000..................../s1/i;;;;;;;16*1+1D;1+1
InChIKeyGAGPQRWVDAGBDI-BLIYQQSMSA-N
MW2109.92 g/mol
LogP21.19
Rot. Bonds18

About CID 158195288

CID 158195288 (PubChem CID 158195288) has the molecular formula C92H146Cl3F8N29O10 and a molecular weight of 2109.92 g/mol.

Molecular Properties

Compound NameCID 158195288
PubChem CID158195288
Molecular FormulaC92H146Cl3F8N29O10
Molecular Weight2109.92 g/mol
Exact Mass2107.28
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C#N)c(Cl)n1.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C#N)c(Nc2cccc(-n3cccn3)c2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CO.N#Cc1cnc(Cl)nc1Cl.Nc1cccc(-n2cccn2)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C25H30F2N8O3.C25H28F2N8O2.C16H20ClF2N5O2.C11H20F2N2O2.C9H9N3.C5HCl2N3.CH4O.17H2/c1-24(2,3)38-23(37)32-18-9-5-10-25(26,27)19(18)33-22-29-14-17(20(28)36)21(34-22)31-15-7-4-8-16(13-15)35-12-6-11-30-35;1-24(2,3)37-23(36)32-19-9-5-10-25(26,27)20(19)33-22-29-15-16(14-28)21(34-22)31-17-7-4-8-18(13-17)35-12-6-11-30-35;1-15(2,3)26-14(25)22-10-5-4-6-16(18,19)11(10)23-13-21-8-9(7-20)12(17)24-13;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;10-8-3-1-4-9(7-8)12-6-2-5-11-12;6-4-3(1-8)2-9-5(7)10-4;1-2;;;;;;;;;;;;;;;;;/h4,6-8,11-14,18-19H,5,9-10H2,1-3H3,(H2,28,36)(H,32,37)(H2,29,31,33,34);4,6-8,11-13,15,19-20H,5,9-10H2,1-3H3,(H,32,36)(H2,29,31,33,34);8,10-11H,4-6H2,1-3H3,(H,22,25)(H,21,23,24);7-8H,4-6,14H2,1-3H3,(H,15,16);1-7H,10H2;2H;2H,1H3;17*1H/t18-,19-;19-,20-;10-,11-;7-,8-;;;;;;;;;;;;;;;;;;;;/m0000..................../s1/i;;;;;;;16*1+1D;1+1
InChIKeyGAGPQRWVDAGBDI-BLIYQQSMSA-N
XLogP21.19
TPSA556.78 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002109.92
LogP ≤ 521.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze CID 158195288 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 CID 158195288?
The IUPAC name of CID 158195288 (CID 158195288) is not available.
What is the SMILES notation for CID 158195288?
The canonical SMILES for CID 158195288 is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C#N)c(Cl)n1.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C#N)c(Nc2cccc(-n3cccn3)c2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CO.N#Cc1cnc(Cl)nc1Cl.Nc1cccc(-n2cccn2)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 158195288?
The InChIKey is GAGPQRWVDAGBDI-BLIYQQSMSA-N. The full InChI is InChI=1S/C25H30F2N8O3.C25H28F2N8O2.C16H20ClF2N5O2.C11H20F2N2O2.C9H9N3.C5HCl2N3.CH4O.17H2/c1-24(2,3)38-23(37)32-18-9-5-10-25(26,27)19(18)33-22-29-14-17(20(28)36)21(34-22)31-15-7-4-8-16(13-15)35-12-6-11-30-35;1-24(2,3)37-23(36)32-19-9-5-10-25(26,27)20(19)33-22-29-15-16(14-28)21(34-22)31-17-7-4-8-18(13-17)35-12-6-11-30-35;1-15(2,3)26-14(25)22-10-5-4-6-16(18,19)11(10)23-13-21-8-9(7-20)12(17)24-13;1-10(2,3)17-9(16)15-7-5-4-6-11(12,13)8(7)14;10-8-3-1-4-9(7-8)12-6-2-5-11-12;6-4-3(1-8)2-9-5(7)10-4;1-2;;;;;;;;;;;;;;;;;/h4,6-8,11-14,18-19H,5,9-10H2,1-3H3,(H2,28,36)(H,32,37)(H2,29,31,33,34);4,6-8,11-13,15,19-20H,5,9-10H2,1-3H3,(H,32,36)(H2,29,31,33,34);8,10-11H,4-6H2,1-3H3,(H,22,25)(H,21,23,24);7-8H,4-6,14H2,1-3H3,(H,15,16);1-7H,10H2;2H;2H,1H3;17*1H/t18-,19-;19-,20-;10-,11-;7-,8-;;;;;;;;;;;;;;;;;;;;/m0000..................../s1/i;;;;;;;16*1+1D;1+1.
What are the key properties of CID 158195288?
CID 158195288 has a molecular weight of 2109.92 g/mol, XLogP of 21.19, 18 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158195288 is sourced from PubChem (CID 158195288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).