CID 159425606

C35H37BClF6N6O2 — CID 159425606

IUPAC—
SMILESC.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O[B]Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3.C10H12ClN3.C7H5BF3O2.CH4/c18-17(19,20)12-4-1-3-11(9-12)14-6-7-15-16(22-14)21-13-5-2-8-23(15)10-13;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,21,22);3-4,7H,1-2,5-6H2,(H,12,13);1-4,12H;1H4/t13-;7-;;/m00../s1
InChIKeyIQOSFFTVMLBRDW-YQUQRJIZSA-N
MW733.97 g/mol
LogP8.54
Rot. Bonds3

About CID 159425606

CID 159425606 (PubChem CID 159425606) has the molecular formula C35H37BClF6N6O2 and a molecular weight of 733.97 g/mol.

Molecular Properties

Compound NameCID 159425606
PubChem CID159425606
Molecular FormulaC35H37BClF6N6O2
Molecular Weight733.97 g/mol
Exact Mass733.27
IUPAC Name—
SMILESC.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O[B]Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3.C10H12ClN3.C7H5BF3O2.CH4/c18-17(19,20)12-4-1-3-11(9-12)14-6-7-15-16(22-14)21-13-5-2-8-23(15)10-13;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,21,22);3-4,7H,1-2,5-6H2,(H,12,13);1-4,12H;1H4/t13-;7-;;/m00../s1
InChIKeyIQOSFFTVMLBRDW-YQUQRJIZSA-N
XLogP8.54
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 163662937
(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852
ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084771
CID 59626106
CID 59626106
CID 159681545
CID 159681545
(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne
CID 148829440
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine
CID 157036896
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 158840440

Frequently Asked Questions

What is the IUPAC name of CID 159425606?
The IUPAC name of CID 159425606 (CID 159425606) is not available.
What is the SMILES notation for CID 159425606?
The canonical SMILES for CID 159425606 is C.Clc1ccc2c(n1)N[C@H]1CCCN2C1.FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCCN3C2)c1.O[B]Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 159425606?
The InChIKey is IQOSFFTVMLBRDW-YQUQRJIZSA-N. The full InChI is InChI=1S/C17H16F3N3.C10H12ClN3.C7H5BF3O2.CH4/c18-17(19,20)12-4-1-3-11(9-12)14-6-7-15-16(22-14)21-13-5-2-8-23(15)10-13;11-9-4-3-8-10(13-9)12-7-2-1-5-14(8)6-7;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,21,22);3-4,7H,1-2,5-6H2,(H,12,13);1-4,12H;1H4/t13-;7-;;/m00../s1.
What are the key properties of CID 159425606?
CID 159425606 has a molecular weight of 733.97 g/mol, XLogP of 8.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159425606 is sourced from PubChem (CID 159425606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).