CID 159644817

C119H111Cl6F9N16O12 — CID 159644817

IUPAC—
SMILESN[C@@H]1CC[C@@H](c2nnco2)OC1.O=C(CC1CCC(c2nnco2)CC1)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.O=C(NC1CCC(c2nnco2)CC1)[C@H]1[C@H](c2ccnc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1.O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C44H41Cl2F3N6O4.C36H28Cl2F3N3O3.C32H31Cl2F3N4O3.C7H11N3O2/c45-28-13-16-31-32(19-28)53-41(58)44(31)33(30-17-18-50-38(46)34(30)49)36(39(57)52-29-14-11-27(12-15-29)40-54-51-24-59-40)55(43(44)20-42(21-43,22-47)23-48)35(25-7-3-1-4-8-25)37(56)26-9-5-2-6-10-26;37-22-11-12-24-25(15-22)43-33(46)36(24)26(23-13-14-42-31(38)27(23)41)29-32(45)47-30(21-9-5-2-6-10-21)28(20-7-3-1-4-8-20)44(29)35(36)16-34(17-35,18-39)19-40;33-19-5-6-22-23(10-19)40-29(43)32(22)25(20-7-8-38-27(34)26(20)37)21(11-31(32)12-30(13-31,14-35)15-36)24(42)9-17-1-3-18(4-2-17)28-41-39-16-44-28;8-5-1-2-6(11-3-5)7-10-9-4-12-7/h1-10,13,16-19,24,27,29,33,35-37,56H,11-12,14-15,20-23H2,(H,52,57)(H,53,58);1-15,26,28-30H,16-19H2,(H,43,46);5-8,10,16-18,21,25H,1-4,9,11-15H2,(H,40,43);4-6H,1-3,8H2/t27?,29?,33-,35+,36+,37-,44?;26-,28+,29+,30-,36-;17?,18?,21-,25-,32+;5-,6+/m0001/s1
InChIKeyMQUZMVUYQWYMFF-ZEXWACCCSA-N
MW2341.00 g/mol
LogP23.82
Rot. Bonds23

About CID 159644817

CID 159644817 (PubChem CID 159644817) has the molecular formula C119H111Cl6F9N16O12 and a molecular weight of 2341.00 g/mol.

Molecular Properties

Compound NameCID 159644817
PubChem CID159644817
Molecular FormulaC119H111Cl6F9N16O12
Molecular Weight2341.00 g/mol
Exact Mass2336.66
IUPAC Name—
SMILESN[C@@H]1CC[C@@H](c2nnco2)OC1.O=C(CC1CCC(c2nnco2)CC1)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.O=C(NC1CCC(c2nnco2)CC1)[C@H]1[C@H](c2ccnc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1.O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C44H41Cl2F3N6O4.C36H28Cl2F3N3O3.C32H31Cl2F3N4O3.C7H11N3O2/c45-28-13-16-31-32(19-28)53-41(58)44(31)33(30-17-18-50-38(46)34(30)49)36(39(57)52-29-14-11-27(12-15-29)40-54-51-24-59-40)55(43(44)20-42(21-43,22-47)23-48)35(25-7-3-1-4-8-25)37(56)26-9-5-2-6-10-26;37-22-11-12-24-25(15-22)43-33(46)36(24)26(23-13-14-42-31(38)27(23)41)29-32(45)47-30(21-9-5-2-6-10-21)28(20-7-3-1-4-8-20)44(29)35(36)16-34(17-35,18-39)19-40;33-19-5-6-22-23(10-19)40-29(43)32(22)25(20-7-8-38-27(34)26(20)37)21(11-31(32)12-30(13-31,14-35)15-36)24(42)9-17-1-3-18(4-2-17)28-41-39-16-44-28;8-5-1-2-6(11-3-5)7-10-9-4-12-7/h1-10,13,16-19,24,27,29,33,35-37,56H,11-12,14-15,20-23H2,(H,52,57)(H,53,58);1-15,26,28-30H,16-19H2,(H,43,46);5-8,10,16-18,21,25H,1-4,9,11-15H2,(H,40,43);4-6H,1-3,8H2/t27?,29?,33-,35+,36+,37-,44?;26-,28+,29+,30-,36-;17?,18?,21-,25-,32+;5-,6+/m0001/s1
InChIKeyMQUZMVUYQWYMFF-ZEXWACCCSA-N
XLogP23.82
TPSA377.16 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002341.00
LogP ≤ 523.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159644817?
The IUPAC name of CID 159644817 (CID 159644817) is not available.
What is the SMILES notation for CID 159644817?
The canonical SMILES for CID 159644817 is N[C@@H]1CC[C@@H](c2nnco2)OC1.O=C(CC1CCC(c2nnco2)CC1)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.O=C(NC1CCC(c2nnco2)CC1)[C@H]1[C@H](c2ccnc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1.O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 159644817?
The InChIKey is MQUZMVUYQWYMFF-ZEXWACCCSA-N. The full InChI is InChI=1S/C44H41Cl2F3N6O4.C36H28Cl2F3N3O3.C32H31Cl2F3N4O3.C7H11N3O2/c45-28-13-16-31-32(19-28)53-41(58)44(31)33(30-17-18-50-38(46)34(30)49)36(39(57)52-29-14-11-27(12-15-29)40-54-51-24-59-40)55(43(44)20-42(21-43,22-47)23-48)35(25-7-3-1-4-8-25)37(56)26-9-5-2-6-10-26;37-22-11-12-24-25(15-22)43-33(46)36(24)26(23-13-14-42-31(38)27(23)41)29-32(45)47-30(21-9-5-2-6-10-21)28(20-7-3-1-4-8-20)44(29)35(36)16-34(17-35,18-39)19-40;33-19-5-6-22-23(10-19)40-29(43)32(22)25(20-7-8-38-27(34)26(20)37)21(11-31(32)12-30(13-31,14-35)15-36)24(42)9-17-1-3-18(4-2-17)28-41-39-16-44-28;8-5-1-2-6(11-3-5)7-10-9-4-12-7/h1-10,13,16-19,24,27,29,33,35-37,56H,11-12,14-15,20-23H2,(H,52,57)(H,53,58);1-15,26,28-30H,16-19H2,(H,43,46);5-8,10,16-18,21,25H,1-4,9,11-15H2,(H,40,43);4-6H,1-3,8H2/t27?,29?,33-,35+,36+,37-,44?;26-,28+,29+,30-,36-;17?,18?,21-,25-,32+;5-,6+/m0001/s1.
What are the key properties of CID 159644817?
CID 159644817 has a molecular weight of 2341.00 g/mol, XLogP of 23.82, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159644817 is sourced from PubChem (CID 159644817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).