CID 157199965

C120H216Br2F5N27O10 — CID 157199965

About CID 157199965

CID 157199965 (PubChem CID 157199965) has the molecular formula C120H216Br2F5N27O10 and a molecular weight of 2545.59 g/mol.

Molecular Properties

• Compound Name: CID 157199965
• PubChem CID: 157199965
• Molecular Formula: C120H216Br2F5N27O10
• Molecular Weight: 2545.59 g/mol
• Exact Mass: 2542.13
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc4[nH]ccc34)nc3cncc(C4CC4)c23)CC1.CC(C)(C)OC(=O)c1c(F)cncc1Br.CC(C)(C)OC(=O)c1c(F)cncc1C1CC1.Fc1cncc(Br)c1.N/C(=N\C(=O)c1c(F)cncc1C1CC1)c1ccnc2[nH]ccc12.O=C(O)c1c(F)cncc1C1CC1.O=c1[nH]c(-c2ccnc3[nH]ccc23)nc2cncc(C3CC3)c12.[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].[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].[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].[H][2H].[H][2H].c1cc(-c2nc(N3CCCCC3)c3c(C4CC4)cncc3n2)c2cc[nH]c2n1
• InChI: InChI=1S/C26H29N7O2.C22H22N6.C17H14FN5O.C17H13N5O.C13H16FNO2.C10H11BrFNO2.C9H8FNO2.C5H3BrFN.CH4.48H2/c1-26(2,3)35-25(34)33-12-10-32(11-13-33)24-21-19(16-4-5-16)14-27-15-20(21)30-23(31-24)18-7-9-29-22-17(18)6-8-28-22;1-2-10-28(11-3-1)22-19-17(14-4-5-14)12-23-13-18(19)26-21(27-22)16-7-9-25-20-15(16)6-8-24-20;18-13-8-20-7-12(9-1-2-9)14(13)17(24)23-15(19)10-3-5-21-16-11(10)4-6-22-16;23-17-14-12(9-1-2-9)7-18-8-13(14)21-16(22-17)11-4-6-20-15-10(11)3-5-19-15;1-13(2,3)17-12(16)11-9(8-4-5-8)6-15-7-10(11)14;1-10(2,3)15-9(14)8-6(11)4-13-5-7(8)12;10-7-4-11-3-6(5-1-2-5)8(7)9(12)13;6-4-1-5(7)3-8-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,28,29);6-9,12-14H,1-5,10-11H2,(H,24,25);3-9H,1-2H2,(H,21,22)(H2,19,23,24);3-9H,1-2H2,(H,19,20)(H,21,22,23);6-8H,4-5H2,1-3H3;4-5H,1-3H3;3-5H,1-2H2,(H,12,13);1-3H;1H4;48*1H/i;;;;;;;;;45*1+1D;3*1+1
• InChIKey: AQRLSPAKFSVMSE-FYXQIJTASA-N
• XLogP: 36.41
• TPSA: 496.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.59
LogP ≤ 5	36.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of CID 157199965?

The IUPAC name of CID 157199965 (CID 157199965) is not available.

What is the SMILES notation for CID 157199965?

The canonical SMILES for CID 157199965 is C.CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc4[nH]ccc34)nc3cncc(C4CC4)c23)CC1.CC(C)(C)OC(=O)c1c(F)cncc1Br.CC(C)(C)OC(=O)c1c(F)cncc1C1CC1.Fc1cncc(Br)c1.N/C(=N\C(=O)c1c(F)cncc1C1CC1)c1ccnc2[nH]ccc12.O=C(O)c1c(F)cncc1C1CC1.O=c1[nH]c(-c2ccnc3[nH]ccc23)nc2cncc(C3CC3)c12.[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].[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].[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].[H][2H].[H][2H].c1cc(-c2nc(N3CCCCC3)c3c(C4CC4)cncc3n2)c2cc[nH]c2n1.

What is the InChIKey of CID 157199965?

The InChIKey is AQRLSPAKFSVMSE-FYXQIJTASA-N. The full InChI is InChI=1S/C26H29N7O2.C22H22N6.C17H14FN5O.C17H13N5O.C13H16FNO2.C10H11BrFNO2.C9H8FNO2.C5H3BrFN.CH4.48H2/c1-26(2,3)35-25(34)33-12-10-32(11-13-33)24-21-19(16-4-5-16)14-27-15-20(21)30-23(31-24)18-7-9-29-22-17(18)6-8-28-22;1-2-10-28(11-3-1)22-19-17(14-4-5-14)12-23-13-18(19)26-21(27-22)16-7-9-25-20-15(16)6-8-24-20;18-13-8-20-7-12(9-1-2-9)14(13)17(24)23-15(19)10-3-5-21-16-11(10)4-6-22-16;23-17-14-12(9-1-2-9)7-18-8-13(14)21-16(22-17)11-4-6-20-15-10(11)3-5-19-15;1-13(2,3)17-12(16)11-9(8-4-5-8)6-15-7-10(11)14;1-10(2,3)15-9(14)8-6(11)4-13-5-7(8)12;10-7-4-11-3-6(5-1-2-5)8(7)9(12)13;6-4-1-5(7)3-8-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,28,29);6-9,12-14H,1-5,10-11H2,(H,24,25);3-9H,1-2H2,(H,21,22)(H2,19,23,24);3-9H,1-2H2,(H,19,20)(H,21,22,23);6-8H,4-5H2,1-3H3;4-5H,1-3H3;3-5H,1-2H2,(H,12,13);1-3H;1H4;48*1H/i;;;;;;;;;45*1+1D;3*1+1.

What are the key properties of CID 157199965?

CID 157199965 has a molecular weight of 2545.59 g/mol, XLogP of 36.41, 16 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157199965 is sourced from PubChem (CID 157199965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).