N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide

C22H17ClFN3O4S — CID 135248865

IUPACN-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)(=O)=O)c4F)c3c2)c(Cl)c1
InChIInChI=1S/C22H17ClFN3O4S/c1-31-13-6-7-14(18(23)9-13)12-8-16-17(11-26-22(16)25-10-12)21(28)15-4-3-5-19(20(15)24)27-32(2,29)30/h3-11,27H,1-2H3,(H,25,26)
InChIKeyOPALHIVVBJWIKA-UHFFFAOYSA-N
MW473.91 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide

N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 135248865) has the molecular formula C22H17ClFN3O4S and a molecular weight of 473.91 g/mol. Its IUPAC name is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
PubChem CID135248865
Molecular FormulaC22H17ClFN3O4S
Molecular Weight473.91 g/mol
Exact Mass473.06
IUPAC NameN-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)(=O)=O)c4F)c3c2)c(Cl)c1
InChIInChI=1S/C22H17ClFN3O4S/c1-31-13-6-7-14(18(23)9-13)12-8-16-17(11-26-22(16)25-10-12)21(28)15-4-3-5-19(20(15)24)27-32(2,29)30/h3-11,27H,1-2H3,(H,25,26)
InChIKeyOPALHIVVBJWIKA-UHFFFAOYSA-N
XLogP4.63
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
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-(methoxymethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135240309
N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 146302409
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 90116764
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-[2-fluoro-3-[5-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90116656
N-[2-fluoro-3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-phenylmethanesulfonamide
CID 146302460
N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 70808942
N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11339236
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087697

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide (CID 135248865) is N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)(=O)=O)c4F)c3c2)c(Cl)c1.
What is the InChIKey of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is OPALHIVVBJWIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4S/c1-31-13-6-7-14(18(23)9-13)12-8-16-17(11-26-22(16)25-10-12)21(28)15-4-3-5-19(20(15)24)27-32(2,29)30/h3-11,27H,1-2H3,(H,25,26).
What are the key properties of N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide?
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 473.91 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 135248865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).