5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine

C24H19ClF2N3O4S- — CID 135248901

IUPAC5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)Oc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)[O-])c4F)c3c2)c(Cl)c1
InChIInChI=1S/C24H20ClF2N3O4S/c1-24(2,3)34-13-4-5-14(17(25)9-13)12-8-15-16(11-29-23(15)28-10-12)22(31)20-18(26)6-7-19(21(20)27)30-35(32)33/h4-11,30H,1-3H3,(H,28,29)(H,32,33)/p-1
InChIKeyYBAACXXGXFUDPW-UHFFFAOYSA-M
MW518.95 g/mol
LogP5.78
Rot. Bonds6

About 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 135248901) has the molecular formula C24H19ClF2N3O4S- and a molecular weight of 518.95 g/mol. Its IUPAC name is 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID135248901
Molecular FormulaC24H19ClF2N3O4S-
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC Name5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)Oc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)[O-])c4F)c3c2)c(Cl)c1
InChIInChI=1S/C24H20ClF2N3O4S/c1-24(2,3)34-13-4-5-14(17(25)9-13)12-8-15-16(11-29-23(15)28-10-12)22(31)20-18(26)6-7-19(21(20)27)30-35(32)33/h4-11,30H,1-3H3,(H,28,29)(H,32,33)/p-1
InChIKeyYBAACXXGXFUDPW-UHFFFAOYSA-M
XLogP5.78
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 142402685
N-[3-[5-[2-chloro-4-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240309
N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
CID 146302406
N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118100708
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-hydroxyphenyl]butane-1-sulfonamide
CID 135240837
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248865
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]methanone
CID 143711906
5-bromo-3-[2,6-difluoro-3-[[methyl(propan-2-yl)sulfinamoyl]amino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 162742078
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 135248901) is 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)Oc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)[O-])c4F)c3c2)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YBAACXXGXFUDPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20ClF2N3O4S/c1-24(2,3)34-13-4-5-14(17(25)9-13)12-8-15-16(11-29-23(15)28-10-12)22(31)20-18(26)6-7-19(21(20)27)30-35(32)33/h4-11,30H,1-3H3,(H,28,29)(H,32,33)/p-1.
What are the key properties of 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 518.95 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-[2,6-difluoro-3-(sulfinatoamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135248901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).