CID 159842791

C71H79BBr5F8N19NaO6S3 — CID 159842791

IUPAC—
SMILESC.C.CC(C)(C)S(=O)N=Cc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(=O)NCc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(N)=O.NCc1ncn2cc(F)c(Br)cc12.O=C(NCc1ncn2cc(F)c(Br)cc12)c1cnn(Cc2cn3cc(C4CC4)ccc3n2)c1.O=CC(F)(F)F.O=Cc1ncn2cc(F)c(Br)cc12.[B].[H-].[Na+]
InChIInChI=1S/C23H19BrFN7O.C12H15BrFN3OS.C12H13BrFN3OS.C8H7BrFN3.C8H4BrFN2O.C4H11NOS.C2HF3O.2CH4.B.Na.H/c24-18-5-21-20(27-13-31(21)12-19(18)25)7-26-23(33)16-6-28-32(9-16)11-17-10-30-8-15(14-1-2-14)3-4-22(30)29-17;2*1-12(2,3)19(18)16-5-10-11-4-8(13)9(14)6-17(11)7-15-10;9-5-1-8-7(2-11)12-4-13(8)3-6(5)10;9-5-1-8-7(3-13)11-4-12(8)2-6(5)10;1-4(2,3)7(5)6;3-2(4,5)1-6;;;;;/h3-6,8-10,12-14H,1-2,7,11H2,(H,26,33);4,6-7,16H,5H2,1-3H3;4-7H,1-3H3;1,3-4H,2,11H2;1-4H;5H2,1-3H3;1H;2*1H4;;;/q;;;;;;;;;;+1;-1
InChIKeyULDOPEAZZLPZLX-UHFFFAOYSA-N
MW1976.05 g/mol
LogP12.75
Rot. Bonds13

About CID 159842791

CID 159842791 (PubChem CID 159842791) has the molecular formula C71H79BBr5F8N19NaO6S3 and a molecular weight of 1976.05 g/mol.

Molecular Properties

Compound NameCID 159842791
PubChem CID159842791
Molecular FormulaC71H79BBr5F8N19NaO6S3
Molecular Weight1976.05 g/mol
Exact Mass1970.14
IUPAC Name—
SMILESC.C.CC(C)(C)S(=O)N=Cc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(=O)NCc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(N)=O.NCc1ncn2cc(F)c(Br)cc12.O=C(NCc1ncn2cc(F)c(Br)cc12)c1cnn(Cc2cn3cc(C4CC4)ccc3n2)c1.O=CC(F)(F)F.O=Cc1ncn2cc(F)c(Br)cc12.[B].[H-].[Na+]
InChIInChI=1S/C23H19BrFN7O.C12H15BrFN3OS.C12H13BrFN3OS.C8H7BrFN3.C8H4BrFN2O.C4H11NOS.C2HF3O.2CH4.B.Na.H/c24-18-5-21-20(27-13-31(21)12-19(18)25)7-26-23(33)16-6-28-32(9-16)11-17-10-30-8-15(14-1-2-14)3-4-22(30)29-17;2*1-12(2,3)19(18)16-5-10-11-4-8(13)9(14)6-17(11)7-15-10;9-5-1-8-7(2-11)12-4-13(8)3-6(5)10;9-5-1-8-7(3-13)11-4-12(8)2-6(5)10;1-4(2,3)7(5)6;3-2(4,5)1-6;;;;;/h3-6,8-10,12-14H,1-2,7,11H2,(H,26,33);4,6-7,16H,5H2,1-3H3;4-7H,1-3H3;1,3-4H,2,11H2;1-4H;5H2,1-3H3;1H;2*1H4;;;/q;;;;;;;;;;+1;-1
InChIKeyULDOPEAZZLPZLX-UHFFFAOYSA-N
XLogP12.75
TPSA312.50 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.05
LogP ≤ 512.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(7-bromo-6-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487755
1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]-N-[(7-ethylimidazo[1,5-a]pyridin-1-yl)methyl]pyrazole-4-carboxamide
CID 139488073
N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139488070
N-[(7-bromo-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropyl-8-propylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 155624266
N-[(7-amino-5H-imidazo[1,5-a]azepin-1-yl)methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139498973
N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(5-chloro-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487832
N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxamide
CID 139488204
1-[(6-bromo-5-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]pyrazole-4-carboxamide
CID 139487481
3-(7-chloroimidazo[1,5-a]pyridin-1-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazol-4-yl]propane-1-thione
CID 159005925
1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]-N-[[5,7-dimethyl-1-(methylamino)isoquinolin-6-yl]methyl]pyrazole-4-carboxamide;ethane
CID 171090392
ethyl 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxylate
CID 139487437
ethane;ethyl 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxylate
CID 156707965

Frequently Asked Questions

What is the IUPAC name of CID 159842791?
The IUPAC name of CID 159842791 (CID 159842791) is not available.
What is the SMILES notation for CID 159842791?
The canonical SMILES for CID 159842791 is C.C.CC(C)(C)S(=O)N=Cc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(=O)NCc1ncn2cc(F)c(Br)cc12.CC(C)(C)S(N)=O.NCc1ncn2cc(F)c(Br)cc12.O=C(NCc1ncn2cc(F)c(Br)cc12)c1cnn(Cc2cn3cc(C4CC4)ccc3n2)c1.O=CC(F)(F)F.O=Cc1ncn2cc(F)c(Br)cc12.[B].[H-].[Na+].
What is the InChIKey of CID 159842791?
The InChIKey is ULDOPEAZZLPZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN7O.C12H15BrFN3OS.C12H13BrFN3OS.C8H7BrFN3.C8H4BrFN2O.C4H11NOS.C2HF3O.2CH4.B.Na.H/c24-18-5-21-20(27-13-31(21)12-19(18)25)7-26-23(33)16-6-28-32(9-16)11-17-10-30-8-15(14-1-2-14)3-4-22(30)29-17;2*1-12(2,3)19(18)16-5-10-11-4-8(13)9(14)6-17(11)7-15-10;9-5-1-8-7(2-11)12-4-13(8)3-6(5)10;9-5-1-8-7(3-13)11-4-12(8)2-6(5)10;1-4(2,3)7(5)6;3-2(4,5)1-6;;;;;/h3-6,8-10,12-14H,1-2,7,11H2,(H,26,33);4,6-7,16H,5H2,1-3H3;4-7H,1-3H3;1,3-4H,2,11H2;1-4H;5H2,1-3H3;1H;2*1H4;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 159842791?
CID 159842791 has a molecular weight of 1976.05 g/mol, XLogP of 12.75, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159842791 is sourced from PubChem (CID 159842791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).