CID 175692570

C32H35BClF4N7NaO4S — CID 175692570

IUPAC—
SMILESCOCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(OC(F)F)ccc5Cl)cc4F)nn(C(C)C)c23)CC1.[B-]C#N.[Na+]
InChIInChI=1S/C31H35ClF4N6O4S.CBN.Na/c1-16(2)42-29-21(17-4-6-18(7-5-17)38-10-11-45-3)15-39-30(37)27(29)28(40-42)20-13-24(34)25(14-23(20)33)41-47(43,44)26-12-19(46-31(35)36)8-9-22(26)32;2-1-3;/h8-9,12-18,31,38,41H,4-7,10-11H2,1-3H3,(H2,37,39);;/q;-1;+1
InChIKeyRJRKQOSDYWDVTJ-UHFFFAOYSA-N
MW758.99 g/mol
LogP3.50
Rot. Bonds12

About CID 175692570

CID 175692570 (PubChem CID 175692570) has the molecular formula C32H35BClF4N7NaO4S and a molecular weight of 758.99 g/mol.

Molecular Properties

Compound NameCID 175692570
PubChem CID175692570
Molecular FormulaC32H35BClF4N7NaO4S
Molecular Weight758.99 g/mol
Exact Mass758.21
IUPAC Name—
SMILESCOCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(OC(F)F)ccc5Cl)cc4F)nn(C(C)C)c23)CC1.[B-]C#N.[Na+]
InChIInChI=1S/C31H35ClF4N6O4S.CBN.Na/c1-16(2)42-29-21(17-4-6-18(7-5-17)38-10-11-45-3)15-39-30(37)27(29)28(40-42)20-13-24(34)25(14-23(20)33)41-47(43,44)26-12-19(46-31(35)36)8-9-22(26)32;2-1-3;/h8-9,12-18,31,38,41H,4-7,10-11H2,1-3H3,(H2,37,39);;/q;-1;+1
InChIKeyRJRKQOSDYWDVTJ-UHFFFAOYSA-N
XLogP3.50
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.99
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-methoxybenzenesulfonamide
CID 164769243
N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-chloro-5-ethylbenzenesulfonamide
CID 164769233
N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-ethoxy-2-fluorobenzenesulfonamide
CID 164769280
N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide
CID 169294819
N-[4-[4-amino-7-[4-(2-methoxyethylamino)cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 164769222
N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
CID 169294852
N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-5-cyano-2-fluorobenzenesulfonamide
CID 167068314
N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
CID 164769188
N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
CID 164965260
N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 167068310
N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391241
7-(4-aminocyclohexyl)-3-[4-[(2-chlorophenyl)sulfonylmethyl]-2,5-difluorophenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-4-amine
CID 165040264

Frequently Asked Questions

What is the IUPAC name of CID 175692570?
The IUPAC name of CID 175692570 (CID 175692570) is not available.
What is the SMILES notation for CID 175692570?
The canonical SMILES for CID 175692570 is COCCNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5cc(OC(F)F)ccc5Cl)cc4F)nn(C(C)C)c23)CC1.[B-]C#N.[Na+].
What is the InChIKey of CID 175692570?
The InChIKey is RJRKQOSDYWDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF4N6O4S.CBN.Na/c1-16(2)42-29-21(17-4-6-18(7-5-17)38-10-11-45-3)15-39-30(37)27(29)28(40-42)20-13-24(34)25(14-23(20)33)41-47(43,44)26-12-19(46-31(35)36)8-9-22(26)32;2-1-3;/h8-9,12-18,31,38,41H,4-7,10-11H2,1-3H3,(H2,37,39);;/q;-1;+1.
What are the key properties of CID 175692570?
CID 175692570 has a molecular weight of 758.99 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175692570 is sourced from PubChem (CID 175692570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).