(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one

C25H22ClFN4O3S — CID 158020574

IUPAC(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H22ClFN4O3S/c1-15-5-7-19(8-6-15)35(33,34)31-14-21(20-11-17(26)12-29-25(20)31)24-28-13-22(27)23(30-24)10-16-3-2-4-18(32)9-16/h5-8,11-14,16H,2-4,9-10H2,1H3/t16-/m0/s1
InChIKeyJETXWIFJBAVYDR-INIZCTEOSA-N
MW512.99 g/mol
LogP5.13
Rot. Bonds5

About (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one

(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one (PubChem CID 158020574) has the molecular formula C25H22ClFN4O3S and a molecular weight of 512.99 g/mol. Its IUPAC name is (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one
PubChem CID158020574
Molecular FormulaC25H22ClFN4O3S
Molecular Weight512.99 g/mol
Exact Mass512.11
IUPAC Name(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H22ClFN4O3S/c1-15-5-7-19(8-6-15)35(33,34)31-14-21(20-11-17(26)12-29-25(20)31)24-28-13-22(27)23(30-24)10-16-3-2-4-18(32)9-16/h5-8,11-14,16H,2-4,9-10H2,1H3/t16-/m0/s1
InChIKeyJETXWIFJBAVYDR-INIZCTEOSA-N
XLogP5.13
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-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

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 158331964
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylpyrimidin-4-amine
CID 138646621
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-one;cis-(1R,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexan-1-ol;cis-(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) [(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] carbonate;[(1R,3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl] (3R)-3-fluoropyrrolidine-1-carboxylate;methane
CID 160659674
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol)
CID 159290789
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine
CID 122518780
[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid
CID 67286616
2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
CID 141445922
1-[(1R,3S)-3-aminocyclohexyl]pyrrolidin-2-one;benzyl 2-[(1S,3R)-3-aminocyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(4-chlorobutanoylamino)cyclohexyl]acetate;benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one
CID 158443526
N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;methane;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate
CID 159390268
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
CID 161367507
3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol
CID 166863358
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one?
The IUPAC name of (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one (CID 158020574) is (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one?
The canonical SMILES for (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one?
The InChIKey is JETXWIFJBAVYDR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClFN4O3S/c1-15-5-7-19(8-6-15)35(33,34)31-14-21(20-11-17(26)12-29-25(20)31)24-28-13-22(27)23(30-24)10-16-3-2-4-18(32)9-16/h5-8,11-14,16H,2-4,9-10H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one?
(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one has a molecular weight of 512.99 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 158020574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).