CID 159551565

C63H43B2Cl4F2N12O8 — CID 159551565

IUPAC—
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1ccc(C(=O)c2ccncc2)cc1.[B].[B]OC#C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H15BCl2FN5O4.C25H18Cl2FN5O3.C12H10N2O.B/c27-38-12-9-20(22-17(28)5-6-18(30)23(22)29)39-21-13-19(34-35-25(21)31)26(37)33-16-3-1-14(2-4-16)24(36)15-7-10-32-11-8-15;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;/h1-8,10-11,13,20H,(H2,31,35)(H,33,37);2-13H,1H3,(H2,29,33)(H,31,35);1-8H,13H2;/t20-;13-;;/m11../s1
InChIKeyCORKEODQXOKURR-XNEAXLOYSA-N
MW1297.54 g/mol
LogP11.60
Rot. Bonds16

About CID 159551565

CID 159551565 (PubChem CID 159551565) has the molecular formula C63H43B2Cl4F2N12O8 and a molecular weight of 1297.54 g/mol.

Molecular Properties

Compound NameCID 159551565
PubChem CID159551565
Molecular FormulaC63H43B2Cl4F2N12O8
Molecular Weight1297.54 g/mol
Exact Mass1295.22
IUPAC Name—
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1ccc(C(=O)c2ccncc2)cc1.[B].[B]OC#C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H15BCl2FN5O4.C25H18Cl2FN5O3.C12H10N2O.B/c27-38-12-9-20(22-17(28)5-6-18(30)23(22)29)39-21-13-19(34-35-25(21)31)26(37)33-16-3-1-14(2-4-16)24(36)15-7-10-32-11-8-15;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;/h1-8,10-11,13,20H,(H2,31,35)(H,33,37);2-13H,1H3,(H2,29,33)(H,31,35);1-8H,13H2;/t20-;13-;;/m11../s1
InChIKeyCORKEODQXOKURR-XNEAXLOYSA-N
XLogP11.60
TPSA305.39 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.54
LogP ≤ 511.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 158229721
CID 158229721
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
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
CID 158837550
CID 158837550
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]-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
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide
CID 69459031
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
CID 123184420
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea
CID 21111143
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
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 24959660

Frequently Asked Questions

What is the IUPAC name of CID 159551565?
The IUPAC name of CID 159551565 (CID 159551565) is not available.
What is the SMILES notation for CID 159551565?
The canonical SMILES for CID 159551565 is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.Nc1ccc(C(=O)c2ccncc2)cc1.[B].[B]OC#C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of CID 159551565?
The InChIKey is CORKEODQXOKURR-XNEAXLOYSA-N. The full InChI is InChI=1S/C26H15BCl2FN5O4.C25H18Cl2FN5O3.C12H10N2O.B/c27-38-12-9-20(22-17(28)5-6-18(30)23(22)29)39-21-13-19(34-35-25(21)31)26(37)33-16-3-1-14(2-4-16)24(36)15-7-10-32-11-8-15;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;/h1-8,10-11,13,20H,(H2,31,35)(H,33,37);2-13H,1H3,(H2,29,33)(H,31,35);1-8H,13H2;/t20-;13-;;/m11../s1.
What are the key properties of CID 159551565?
CID 159551565 has a molecular weight of 1297.54 g/mol, XLogP of 11.60, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159551565 is sourced from PubChem (CID 159551565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).