5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one — IUPAC name, SMILES, InChIKey & properties

Name: 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one

5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one (PubChem CID 160648216) has the molecular formula C58H48Cl3F3N16O7S3 and a molecular weight of 1340.68 g/mol. Its IUPAC name is 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name	5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one
PubChem CID	160648216
Molecular Formula	C58H48Cl3F3N16O7S3
Molecular Weight	1340.68 g/mol
Exact Mass	1338.21
IUPAC Name	5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one
SMILES	CN1CCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1=O.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCN(C)C4=O)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1
InChI	InChI=1S/C23H20ClFN6O3S.C19H14ClFN4O3S2.C16H14ClFN6O/c1-13-3-5-15(6-4-13)35(33,34)31-12-17(16-9-14(24)10-27-22(16)31)20-26-11-18(25)21(29-20)28-19-7-8-30(2)23(19)32;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-24-3-2-12(16(24)25)22-15-11(18)7-21-14(23-15)10-6-20-13-9(10)4-8(17)5-19-13/h3-6,9-12,19H,7-8H2,1-2H3,(H,26,28,29);3-10H,1-2H3;4-7,12H,2-3H2,1H3,(H,19,20)(H,21,22,23)
InChIKey	RKBMZZJXEFUPNG-UHFFFAOYSA-N
XLogP	9.50
TPSA	291.69 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	12
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.68
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Analyze 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one?

The IUPAC name of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one (CID 160648216) is 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one?

The canonical SMILES for 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one is CN1CCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1=O.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCN(C)C4=O)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one?

The InChIKey is RKBMZZJXEFUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3S.C19H14ClFN4O3S2.C16H14ClFN6O/c1-13-3-5-15(6-4-13)35(33,34)31-12-17(16-9-14(24)10-27-22(16)31)20-26-11-18(25)21(29-20)28-19-7-8-30(2)23(19)32;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-24-3-2-12(16(24)25)22-15-11(18)7-21-14(23-15)10-6-20-13-9(10)4-8(17)5-19-13/h3-6,9-12,19H,7-8H2,1-2H3,(H,26,28,29);3-10H,1-2H3;4-7,12H,2-3H2,1H3,(H,19,20)(H,21,22,23).

What are the key properties of 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one?

Where does this data come from?

All data for 5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one;3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 160648216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).