N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane

C55H62ClF4N9O9S3 — CID 159417127

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane
SMILESC.C.C.C.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(F)cc23)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1F
InChIInChI=1S/C17H15ClFN3O3S.C17H15F2N3O3S.C17H16FN3O3S.4CH4/c2*1-2-6-26(24,25)22-14-5-3-4-11(15(14)19)16(23)13-9-21-17-12(13)7-10(18)8-20-17;1-2-9-25(23,24)21-14-7-3-5-12(15(14)18)16(22)13-10-20-17-11(13)6-4-8-19-17;;;;/h2*3-5,7-9,22H,2,6H2,1H3,(H,20,21);3-8,10,21H,2,9H2,1H3,(H,19,20);4*1H4
InChIKeyLPHKGMATLNDAIU-UHFFFAOYSA-N
MW1200.80 g/mol
LogP12.59
Rot. Bonds18

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane (PubChem CID 159417127) has the molecular formula C55H62ClF4N9O9S3 and a molecular weight of 1200.80 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane
PubChem CID159417127
Molecular FormulaC55H62ClF4N9O9S3
Molecular Weight1200.80 g/mol
Exact Mass1199.35
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane
SMILESC.C.C.C.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(F)cc23)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1F
InChIInChI=1S/C17H15ClFN3O3S.C17H15F2N3O3S.C17H16FN3O3S.4CH4/c2*1-2-6-26(24,25)22-14-5-3-4-11(15(14)19)16(23)13-9-21-17-12(13)7-10(18)8-20-17;1-2-9-25(23,24)21-14-7-3-5-12(15(14)18)16(22)13-10-20-17-11(13)6-4-8-19-17;;;;/h2*3-5,7-9,22H,2,6H2,1H3,(H,20,21);3-8,10,21H,2,9H2,1H3,(H,19,20);4*1H4
InChIKeyLPHKGMATLNDAIU-UHFFFAOYSA-N
XLogP12.59
TPSA275.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.80
LogP ≤ 512.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane (CID 159417127) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane is C.C.C.C.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(F)cc23)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncccc23)c1F.
What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane?
The InChIKey is LPHKGMATLNDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3S.C17H15F2N3O3S.C17H16FN3O3S.4CH4/c2*1-2-6-26(24,25)22-14-5-3-4-11(15(14)19)16(23)13-9-21-17-12(13)7-10(18)8-20-17;1-2-9-25(23,24)21-14-7-3-5-12(15(14)18)16(22)13-10-20-17-11(13)6-4-8-19-17;;;;/h2*3-5,7-9,22H,2,6H2,1H3,(H,20,21);3-8,10,21H,2,9H2,1H3,(H,19,20);4*1H4.
What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane has a molecular weight of 1200.80 g/mol, XLogP of 12.59, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;methane is sourced from PubChem (CID 159417127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).