CID 159200143

C43H44BF6N6O5 — CID 159200143

IUPAC—
SMILESC.COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C#N)cn1)C2.N#Cc1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2ccc(C(F)(F)F)cc2O)nc1.[B]
InChIInChI=1S/C22H22F3N3O3.C20H18F3N3O2.CH4.B/c1-29-13-30-19-8-17(22(23,24)25)5-6-18(19)31-21-15-3-4-16(21)12-28(11-15)20-7-2-14(9-26)10-27-20;21-20(22,23)15-4-5-17(16(27)7-15)28-19-13-2-3-14(19)11-26(10-13)18-6-1-12(8-24)9-25-18;;/h2,5-8,10,15-16,21H,3-4,11-13H2,1H3;1,4-7,9,13-14,19,27H,2-3,10-11H2;1H4;/t15-,16+,21?;13-,14+,19?;;
InChIKeyICYSDYCQFILPSF-BOSSYVTPSA-N
MW849.66 g/mol
LogP8.48
Rot. Bonds9

About CID 159200143

CID 159200143 (PubChem CID 159200143) has the molecular formula C43H44BF6N6O5 and a molecular weight of 849.66 g/mol.

Molecular Properties

Compound NameCID 159200143
PubChem CID159200143
Molecular FormulaC43H44BF6N6O5
Molecular Weight849.66 g/mol
Exact Mass849.34
IUPAC Name—
SMILESC.COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C#N)cn1)C2.N#Cc1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2ccc(C(F)(F)F)cc2O)nc1.[B]
InChIInChI=1S/C22H22F3N3O3.C20H18F3N3O2.CH4.B/c1-29-13-30-19-8-17(22(23,24)25)5-6-18(19)31-21-15-3-4-16(21)12-28(11-15)20-7-2-14(9-26)10-27-20;21-20(22,23)15-4-5-17(16(27)7-15)28-19-13-2-3-14(19)11-26(10-13)18-6-1-12(8-24)9-25-18;;/h2,5-8,10,15-16,21H,3-4,11-13H2,1H3;1,4-7,9,13-14,19,27H,2-3,10-11H2;1H4;/t15-,16+,21?;13-,14+,19?;;
InChIKeyICYSDYCQFILPSF-BOSSYVTPSA-N
XLogP8.48
TPSA136.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.66
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[(1S,5R)-8-(2-hydroxy-4-methylphenoxy)-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;6-[(1S,5R)-8-[2-(methoxymethoxy)-4-methylphenoxy]-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile;tritium monohydride;uranium
CID 157351646
(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
CID 143115690
bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
CID 162095858
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 71495693
6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine
CID 154547622
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355
(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682
6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 155980586
6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
CID 171330097
2,2,2-trifluoroacetic acid;6-[4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 44525267

Frequently Asked Questions

What is the IUPAC name of CID 159200143?
The IUPAC name of CID 159200143 (CID 159200143) is not available.
What is the SMILES notation for CID 159200143?
The canonical SMILES for CID 159200143 is C.COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CC[C@H]1CN(c1ccc(C#N)cn1)C2.N#Cc1ccc(N2C[C@H]3CC[C@@H](C2)C3Oc2ccc(C(F)(F)F)cc2O)nc1.[B].
What is the InChIKey of CID 159200143?
The InChIKey is ICYSDYCQFILPSF-BOSSYVTPSA-N. The full InChI is InChI=1S/C22H22F3N3O3.C20H18F3N3O2.CH4.B/c1-29-13-30-19-8-17(22(23,24)25)5-6-18(19)31-21-15-3-4-16(21)12-28(11-15)20-7-2-14(9-26)10-27-20;21-20(22,23)15-4-5-17(16(27)7-15)28-19-13-2-3-14(19)11-26(10-13)18-6-1-12(8-24)9-25-18;;/h2,5-8,10,15-16,21H,3-4,11-13H2,1H3;1,4-7,9,13-14,19,27H,2-3,10-11H2;1H4;/t15-,16+,21?;13-,14+,19?;;.
What are the key properties of CID 159200143?
CID 159200143 has a molecular weight of 849.66 g/mol, XLogP of 8.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159200143 is sourced from PubChem (CID 159200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).