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;methane — 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;methane — 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;methane

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;methane (PubChem CID 158096119) has the molecular formula C61H60Cl3F3N16O7S3 and a molecular weight of 1388.81 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;methane.

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;methane
PubChem CID	158096119
Molecular Formula	C61H60Cl3F3N16O7S3
Molecular Weight	1388.81 g/mol
Exact Mass	1386.30
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;methane
SMILES	C.C.C.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.3CH4/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);3*1H4
InChIKey	FORMQFOHQYGWNQ-UHFFFAOYSA-N
XLogP	11.41
TPSA	291.69 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	12
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.81
LogP ≤ 5	11.41
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;methane with MolForge

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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;methane?

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;methane (CID 158096119) 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;methane.

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;methane?

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;methane is C.C.C.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;methane?

The InChIKey is FORMQFOHQYGWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3S.C19H14ClFN4O3S2.C16H14ClFN6O.3CH4/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);3*1H4.

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;methane?

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;methane is sourced from PubChem (CID 158096119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).