CID 161022382

C123H141BCl2F7N26O13 — CID 161022382

IUPAC—
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccccc3F)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@@H](C)C2)c2cc(F)c(-c3ccccc3F)nc21.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O[B]Oc1ccccc1F
InChIInChI=1S/C34H41F2N7O3.C32H35ClFN7O2.C23H21F2N5O2.C17H17ClFN5O2.C11H22N2O2.C6H5BFO2/c1-18(2)26-29(27(19(3)4)38-17-37-26)43-31-23(14-25(36)28(39-31)22-12-10-11-13-24(22)35)30(40-32(43)44)41-15-20(5)42(21(6)16-41)33(45)46-34(7,8)9;1-8-25(42)40-19(6)14-39(15-20(40)7)30-22-13-23(33)28(21-11-9-10-12-24(21)34)37-31(22)41(32(43)38-30)29-26(17(2)3)35-16-36-27(29)18(4)5;1-11(2)17-20(18(12(3)4)27-10-26-17)30-21-14(22(31)29-23(30)32)9-16(25)19(28-21)13-7-5-6-8-15(13)24;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;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;8-5-3-1-2-4-6(5)10-7-9/h10-14,17-21H,15-16H2,1-9H3;8-13,16-20H,1,14-15H2,2-7H3;5-12H,1-4H3,(H,29,31,32);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;1-4,9H/t20-,21+;19-,20+;;;8-,9+;
InChIKeyABGIQWRPNYVYAG-AXIISETKSA-N
MW2406.35 g/mol
LogP21.78
Rot. Bonds20

About CID 161022382

CID 161022382 (PubChem CID 161022382) has the molecular formula C123H141BCl2F7N26O13 and a molecular weight of 2406.35 g/mol.

Molecular Properties

Compound NameCID 161022382
PubChem CID161022382
Molecular FormulaC123H141BCl2F7N26O13
Molecular Weight2406.35 g/mol
Exact Mass2404.05
IUPAC Name—
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccccc3F)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@@H](C)C2)c2cc(F)c(-c3ccccc3F)nc21.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O[B]Oc1ccccc1F
InChIInChI=1S/C34H41F2N7O3.C32H35ClFN7O2.C23H21F2N5O2.C17H17ClFN5O2.C11H22N2O2.C6H5BFO2/c1-18(2)26-29(27(19(3)4)38-17-37-26)43-31-23(14-25(36)28(39-31)22-12-10-11-13-24(22)35)30(40-32(43)44)41-15-20(5)42(21(6)16-41)33(45)46-34(7,8)9;1-8-25(42)40-19(6)14-39(15-20(40)7)30-22-13-23(33)28(21-11-9-10-12-24(21)34)37-31(22)41(32(43)38-30)29-26(17(2)3)35-16-36-27(29)18(4)5;1-11(2)17-20(18(12(3)4)27-10-26-17)30-21-14(22(31)29-23(30)32)9-16(25)19(28-21)13-7-5-6-8-15(13)24;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;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;8-5-3-1-2-4-6(5)10-7-9/h10-14,17-21H,15-16H2,1-9H3;8-13,16-20H,1,14-15H2,2-7H3;5-12H,1-4H3,(H,29,31,32);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;1-4,9H/t20-,21+;19-,20+;;;8-,9+;
InChIKeyABGIQWRPNYVYAG-AXIISETKSA-N
XLogP21.78
TPSA461.54 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds20
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002406.35
LogP ≤ 521.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161022382?
The IUPAC name of CID 161022382 (CID 161022382) is not available.
What is the SMILES notation for CID 161022382?
The canonical SMILES for CID 161022382 is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccccc3F)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@@H](C)C2)c2cc(F)c(-c3ccccc3F)nc21.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O[B]Oc1ccccc1F.
What is the InChIKey of CID 161022382?
The InChIKey is ABGIQWRPNYVYAG-AXIISETKSA-N. The full InChI is InChI=1S/C34H41F2N7O3.C32H35ClFN7O2.C23H21F2N5O2.C17H17ClFN5O2.C11H22N2O2.C6H5BFO2/c1-18(2)26-29(27(19(3)4)38-17-37-26)43-31-23(14-25(36)28(39-31)22-12-10-11-13-24(22)35)30(40-32(43)44)41-15-20(5)42(21(6)16-41)33(45)46-34(7,8)9;1-8-25(42)40-19(6)14-39(15-20(40)7)30-22-13-23(33)28(21-11-9-10-12-24(21)34)37-31(22)41(32(43)38-30)29-26(17(2)3)35-16-36-27(29)18(4)5;1-11(2)17-20(18(12(3)4)27-10-26-17)30-21-14(22(31)29-23(30)32)9-16(25)19(28-21)13-7-5-6-8-15(13)24;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;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;8-5-3-1-2-4-6(5)10-7-9/h10-14,17-21H,15-16H2,1-9H3;8-13,16-20H,1,14-15H2,2-7H3;5-12H,1-4H3,(H,29,31,32);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;1-4,9H/t20-,21+;19-,20+;;;8-,9+;.
What are the key properties of CID 161022382?
CID 161022382 has a molecular weight of 2406.35 g/mol, XLogP of 21.78, 20 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161022382 is sourced from PubChem (CID 161022382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).