CID 158229721

C63H49B2Cl4F2N12O8 — CID 158229721

IUPAC—
SMILESCOB(C)C(Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1ccc(C(=O)c2ccncc2)cc1.[B]
InChIInChI=1S/C26H21BCl2FN5O4.C25H18Cl2FN5O3.C12H10N2O.B/c1-27(38-2)24(21-17(28)7-8-18(30)22(21)29)39-20-13-19(34-35-25(20)31)26(37)33-16-5-3-14(4-6-16)23(36)15-9-11-32-12-10-15;1-13(21-17(26)6-7-18(28)22(21)27)36-20-12-19(32-33-24(20)29)25(35)31-16-4-2-14(3-5-16)23(34)15-8-10-30-11-9-15;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h3-13,24H,1-2H3,(H2,31,35)(H,33,37);2-13H,1H3,(H2,29,33)(H,31,35);1-8H,13H2;/t;13-;;/m.1../s1
InChIKeyXAPQQBSORHZAPR-DHGFTJAXSA-N
MW1303.59 g/mol
LogP12.35
Rot. Bonds18

About CID 158229721

CID 158229721 (PubChem CID 158229721) has the molecular formula C63H49B2Cl4F2N12O8 and a molecular weight of 1303.59 g/mol.

Molecular Properties

Compound NameCID 158229721
PubChem CID158229721
Molecular FormulaC63H49B2Cl4F2N12O8
Molecular Weight1303.59 g/mol
Exact Mass1301.27
IUPAC Name—
SMILESCOB(C)C(Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1ccc(C(=O)c2ccncc2)cc1.[B]
InChIInChI=1S/C26H21BCl2FN5O4.C25H18Cl2FN5O3.C12H10N2O.B/c1-27(38-2)24(21-17(28)7-8-18(30)22(21)29)39-20-13-19(34-35-25(20)31)26(37)33-16-5-3-14(4-6-16)23(36)15-9-11-32-12-10-15;1-13(21-17(26)6-7-18(28)22(21)27)36-20-12-19(32-33-24(20)29)25(35)31-16-4-2-14(3-5-16)23(34)15-8-10-30-11-9-15;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h3-13,24H,1-2H3,(H2,31,35)(H,33,37);2-13H,1H3,(H2,29,33)(H,31,35);1-8H,13H2;/t;13-;;/m.1../s1
InChIKeyXAPQQBSORHZAPR-DHGFTJAXSA-N
XLogP12.35
TPSA305.39 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.59
LogP ≤ 512.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 159551565
CID 159551565
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
CID 158837550
CID 158837550
6-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N,N-dimethylpyridazin-3-amine;6-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-amine;5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carbonyl chloride;5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid;ethyl 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylate;methane;pyridin-4-amine
CID 158648988
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 24959658
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide
CID 123318034
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
CID 123184420
CID 161050370
CID 161050370
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
CID 159364503
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid;tert-butyl (2S,6R)-4-(4-aminobenzoyl)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-4-[4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carbonyl]amino]benzoyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6S)-2,6-dimethyl-4-(4-nitrobenzoyl)piperazine-1-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate;methane
CID 158047431
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 24959660
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-ethylbenzamide
CID 58885740

Frequently Asked Questions

What is the IUPAC name of CID 158229721?
The IUPAC name of CID 158229721 (CID 158229721) is not available.
What is the SMILES notation for CID 158229721?
The canonical SMILES for CID 158229721 is COB(C)C(Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1ccc(C(=O)c2ccncc2)cc1.[B].
What is the InChIKey of CID 158229721?
The InChIKey is XAPQQBSORHZAPR-DHGFTJAXSA-N. The full InChI is InChI=1S/C26H21BCl2FN5O4.C25H18Cl2FN5O3.C12H10N2O.B/c1-27(38-2)24(21-17(28)7-8-18(30)22(21)29)39-20-13-19(34-35-25(20)31)26(37)33-16-5-3-14(4-6-16)23(36)15-9-11-32-12-10-15;1-13(21-17(26)6-7-18(28)22(21)27)36-20-12-19(32-33-24(20)29)25(35)31-16-4-2-14(3-5-16)23(34)15-8-10-30-11-9-15;13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h3-13,24H,1-2H3,(H2,31,35)(H,33,37);2-13H,1H3,(H2,29,33)(H,31,35);1-8H,13H2;/t;13-;;/m.1../s1.
What are the key properties of CID 158229721?
CID 158229721 has a molecular weight of 1303.59 g/mol, XLogP of 12.35, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158229721 is sourced from PubChem (CID 158229721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).