5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide

C22H17ClF2N4O4S — CID 59490953

IUPAC5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ncccc1-c1c(C(=O)NS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ncc(Cl)cc12
InChIInChI=1S/C22H17ClF2N4O4S/c1-33-22-15(4-3-7-26-22)18-16-9-13(23)10-27-20(16)29(19(18)21(30)28-34(2,31)32)11-12-8-14(24)5-6-17(12)25/h3-10H,11H2,1-2H3,(H,28,30)
InChIKeyGLWCABTXRNSEHX-UHFFFAOYSA-N
MW506.92 g/mol
LogP3.78
Rot. Bonds6

About 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide

5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 59490953) has the molecular formula C22H17ClF2N4O4S and a molecular weight of 506.92 g/mol. Its IUPAC name is 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID59490953
Molecular FormulaC22H17ClF2N4O4S
Molecular Weight506.92 g/mol
Exact Mass506.06
IUPAC Name5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ncccc1-c1c(C(=O)NS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ncc(Cl)cc12
InChIInChI=1S/C22H17ClF2N4O4S/c1-33-22-15(4-3-7-26-22)18-16-9-13(23)10-27-20(16)29(19(18)21(30)28-34(2,31)32)11-12-8-14(24)5-6-17(12)25/h3-10H,11H2,1-2H3,(H,28,30)
InChIKeyGLWCABTXRNSEHX-UHFFFAOYSA-N
XLogP3.78
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide (CID 59490953) is 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide is COc1ncccc1-c1c(C(=O)NS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ncc(Cl)cc12.
What is the InChIKey of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is GLWCABTXRNSEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4S/c1-33-22-15(4-3-7-26-22)18-16-9-13(23)10-27-20(16)29(19(18)21(30)28-34(2,31)32)11-12-8-14(24)5-6-17(12)25/h3-10H,11H2,1-2H3,(H,28,30).
What are the key properties of 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide?
5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 506.92 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-N-methylsulfonylpyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 59490953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).