CID 157130838

C124H141BCl5F11N29O14 — CID 157130838

IUPAC—
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccc(F)cc3F)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccc(F)cc3F)nc21.CC(C)c1ncnc(C(C)C)c1N.CC(C)c1ncnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.NC(=O)c1cc(F)c(Cl)nc1Cl.O[B]Oc1ccc(F)cc1F
InChIInChI=1S/C34H40F3N7O3.C23H20F3N5O2.C17H18Cl2FN5O2.C17H17ClFN5O2.C11H22N2O2.C10H17N3.C6H4BF2O2.C6H3Cl2FN2O/c1-17(2)26-29(27(18(3)4)39-16-38-26)44-31-23(13-25(37)28(40-31)22-11-10-21(35)12-24(22)36)30(41-32(44)45)42-14-20(6)43(15-19(42)5)33(46)47-34(7,8)9;1-10(2)17-20(18(11(3)4)28-9-27-17)31-21-14(22(32)30-23(31)33)8-16(26)19(29-21)13-6-5-12(24)7-15(13)25;1-7(2)11-13(12(8(3)4)22-6-21-11)23-17(27)25-16(26)9-5-10(20)15(19)24-14(9)18;1-7(2)11-13(12(8(3)4)21-6-20-11)24-15-9(16(25)23-17(24)26)5-10(19)14(18)22-15;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-6(2)9-8(11)10(7(3)4)13-5-12-9;8-4-1-2-6(11-7-10)5(9)3-4;7-4-2(6(10)12)1-3(9)5(8)11-4/h10-13,16-20H,14-15H2,1-9H3;5-11H,1-4H3,(H,30,32,33);5-8H,1-4H3,(H2,23,25,26,27);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;5-7H,11H2,1-4H3;1-3,10H;1H,(H2,10,12)/t19-,20+;;;;8-,9+;;;/m0...0.../s1
InChIKeyKKHGRCBUBHUOHP-MKAGGSAVSA-N
MW2658.74 g/mol
LogP24.77
Rot. Bonds21

About CID 157130838

CID 157130838 (PubChem CID 157130838) has the molecular formula C124H141BCl5F11N29O14 and a molecular weight of 2658.74 g/mol.

Molecular Properties

Compound NameCID 157130838
PubChem CID157130838
Molecular FormulaC124H141BCl5F11N29O14
Molecular Weight2658.74 g/mol
Exact Mass2654.96
IUPAC Name—
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccc(F)cc3F)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccc(F)cc3F)nc21.CC(C)c1ncnc(C(C)C)c1N.CC(C)c1ncnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.NC(=O)c1cc(F)c(Cl)nc1Cl.O[B]Oc1ccc(F)cc1F
InChIInChI=1S/C34H40F3N7O3.C23H20F3N5O2.C17H18Cl2FN5O2.C17H17ClFN5O2.C11H22N2O2.C10H17N3.C6H4BF2O2.C6H3Cl2FN2O/c1-17(2)26-29(27(18(3)4)39-16-38-26)44-31-23(13-25(37)28(40-31)22-11-10-21(35)12-24(22)36)30(41-32(44)45)42-14-20(6)43(15-19(42)5)33(46)47-34(7,8)9;1-10(2)17-20(18(11(3)4)28-9-27-17)31-21-14(22(32)30-23(31)33)8-16(26)19(29-21)13-6-5-12(24)7-15(13)25;1-7(2)11-13(12(8(3)4)22-6-21-11)23-17(27)25-16(26)9-5-10(20)15(19)24-14(9)18;1-7(2)11-13(12(8(3)4)21-6-20-11)24-15-9(16(25)23-17(24)26)5-10(19)14(18)22-15;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-6(2)9-8(11)10(7(3)4)13-5-12-9;8-4-1-2-6(11-7-10)5(9)3-4;7-4-2(6(10)12)1-3(9)5(8)11-4/h10-13,16-20H,14-15H2,1-9H3;5-11H,1-4H3,(H,30,32,33);5-8H,1-4H3,(H2,23,25,26,27);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;5-7H,11H2,1-4H3;1-3,10H;1H,(H2,10,12)/t19-,20+;;;;8-,9+;;;/m0...0.../s1
InChIKeyKKHGRCBUBHUOHP-MKAGGSAVSA-N
XLogP24.77
TPSA569.08 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds21
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002658.74
LogP ≤ 524.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157130838?
The IUPAC name of CID 157130838 (CID 157130838) is not available.
What is the SMILES notation for CID 157130838?
The canonical SMILES for CID 157130838 is CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccc(F)cc3F)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccc(F)cc3F)nc21.CC(C)c1ncnc(C(C)C)c1N.CC(C)c1ncnc(C(C)C)c1NC(=O)NC(=O)c1cc(F)c(Cl)nc1Cl.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.NC(=O)c1cc(F)c(Cl)nc1Cl.O[B]Oc1ccc(F)cc1F.
What is the InChIKey of CID 157130838?
The InChIKey is KKHGRCBUBHUOHP-MKAGGSAVSA-N. The full InChI is InChI=1S/C34H40F3N7O3.C23H20F3N5O2.C17H18Cl2FN5O2.C17H17ClFN5O2.C11H22N2O2.C10H17N3.C6H4BF2O2.C6H3Cl2FN2O/c1-17(2)26-29(27(18(3)4)39-16-38-26)44-31-23(13-25(37)28(40-31)22-11-10-21(35)12-24(22)36)30(41-32(44)45)42-14-20(6)43(15-19(42)5)33(46)47-34(7,8)9;1-10(2)17-20(18(11(3)4)28-9-27-17)31-21-14(22(32)30-23(31)33)8-16(26)19(29-21)13-6-5-12(24)7-15(13)25;1-7(2)11-13(12(8(3)4)22-6-21-11)23-17(27)25-16(26)9-5-10(20)15(19)24-14(9)18;1-7(2)11-13(12(8(3)4)21-6-20-11)24-15-9(16(25)23-17(24)26)5-10(19)14(18)22-15;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-6(2)9-8(11)10(7(3)4)13-5-12-9;8-4-1-2-6(11-7-10)5(9)3-4;7-4-2(6(10)12)1-3(9)5(8)11-4/h10-13,16-20H,14-15H2,1-9H3;5-11H,1-4H3,(H,30,32,33);5-8H,1-4H3,(H2,23,25,26,27);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;5-7H,11H2,1-4H3;1-3,10H;1H,(H2,10,12)/t19-,20+;;;;8-,9+;;;/m0...0.../s1.
What are the key properties of CID 157130838?
CID 157130838 has a molecular weight of 2658.74 g/mol, XLogP of 24.77, 21 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157130838 is sourced from PubChem (CID 157130838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).