(Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride

C22H21F3N4O3S — CID 91079278

IUPAC(Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\CC)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1
InChIInChI=1S/C22H21F3N4O3S/c1-3-5-13(21(25)26)12-9-14-15(11-28-22(14)27-10-12)20(30)18-16(23)6-7-17(19(18)24)29-33(31,32)8-4-2/h5-7,9-11,26,29H,3-4,8H2,1-2H3,(H,27,28)/b13-5-,26-21-
InChIKeyCBDOSDBHLRABSK-CUQVGOHISA-N
MW478.50 g/mol
LogP4.96
Rot. Bonds9

About (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride

(Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride (PubChem CID 91079278) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride.

Molecular Properties

Compound Name(Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride
PubChem CID91079278
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name(Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\CC)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1
InChIInChI=1S/C22H21F3N4O3S/c1-3-5-13(21(25)26)12-9-14-15(11-28-22(14)27-10-12)20(30)18-16(23)6-7-17(19(18)24)29-33(31,32)8-4-2/h5-7,9-11,26,29H,3-4,8H2,1-2H3,(H,27,28)/b13-5-,26-21-
InChIKeyCBDOSDBHLRABSK-CUQVGOHISA-N
XLogP4.96
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[2,4-difluoro-3-[5-(2H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646917
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118100708
N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 135248830
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride?
The IUPAC name of (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride (CID 91079278) is (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride.
What is the SMILES notation for (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride?
The canonical SMILES for (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride is [H]/N=C(F)/C(=C\CC)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1.
What is the InChIKey of (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride?
The InChIKey is CBDOSDBHLRABSK-CUQVGOHISA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-3-5-13(21(25)26)12-9-14-15(11-28-22(14)27-10-12)20(30)18-16(23)6-7-17(19(18)24)29-33(31,32)8-4-2/h5-7,9-11,26,29H,3-4,8H2,1-2H3,(H,27,28)/b13-5-,26-21-.
What are the key properties of (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride?
(Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride has a molecular weight of 478.50 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pent-2-enimidoyl fluoride is sourced from PubChem (CID 91079278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).