CID 163604793

C23H16BrCl2F2N3O4STl — CID 163604793

IUPAC—
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)C3=C(Cl)[Tl]CC=C3Cl)c3ncc(Br)cc23)c1F
InChIInChI=1S/C23H16BrCl2F2N3O4S.Tl/c1-3-7-36(34,35)30-18-6-5-17(27)19(20(18)28)21(32)15-11-31(22-13(15)8-12(24)10-29-22)23(33)14(9-25)16(26)4-2;/h4-6,8,10-11,30H,2-3,7H2,1H3;/b14-9?,16-4+;
InChIKeyMPEHMDUDAGHSHO-LWJLPYRHSA-N
MW823.65 g/mol
LogP5.81
Rot. Bonds7

About CID 163604793

CID 163604793 (PubChem CID 163604793) has the molecular formula C23H16BrCl2F2N3O4STl and a molecular weight of 823.65 g/mol.

Molecular Properties

Compound NameCID 163604793
PubChem CID163604793
Molecular FormulaC23H16BrCl2F2N3O4STl
Molecular Weight823.65 g/mol
Exact Mass821.91
IUPAC Name—
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)C3=C(Cl)[Tl]CC=C3Cl)c3ncc(Br)cc23)c1F
InChIInChI=1S/C23H16BrCl2F2N3O4S.Tl/c1-3-7-36(34,35)30-18-6-5-17(27)19(20(18)28)21(32)15-11-31(22-13(15)8-12(24)10-29-22)23(33)14(9-25)16(26)4-2;/h4-6,8,10-11,30H,2-3,7H2,1H3;/b14-9?,16-4+;
InChIKeyMPEHMDUDAGHSHO-LWJLPYRHSA-N
XLogP5.81
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 146302463
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide
CID 166900184
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide
CID 163493149
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-methylpropanoate
CID 73387939
1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate
CID 73388038
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 86711097
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide
CID 86665130
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86711095
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
(3-amino-2,6-difluorophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 159549230

Frequently Asked Questions

What is the IUPAC name of CID 163604793?
The IUPAC name of CID 163604793 (CID 163604793) is not available.
What is the SMILES notation for CID 163604793?
The canonical SMILES for CID 163604793 is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)C3=C(Cl)[Tl]CC=C3Cl)c3ncc(Br)cc23)c1F.
What is the InChIKey of CID 163604793?
The InChIKey is MPEHMDUDAGHSHO-LWJLPYRHSA-N. The full InChI is InChI=1S/C23H16BrCl2F2N3O4S.Tl/c1-3-7-36(34,35)30-18-6-5-17(27)19(20(18)28)21(32)15-11-31(22-13(15)8-12(24)10-29-22)23(33)14(9-25)16(26)4-2;/h4-6,8,10-11,30H,2-3,7H2,1H3;/b14-9?,16-4+;.
What are the key properties of CID 163604793?
CID 163604793 has a molecular weight of 823.65 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163604793 is sourced from PubChem (CID 163604793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).