2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C25H23ClFN5O4S — CID 77385427

IUPAC2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4C(=O)O)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H23ClFN5O4S/c1-14-6-8-16(9-7-14)37(35,36)32-13-19(18-10-15(26)11-29-24(18)32)22-28-12-20(27)23(31-22)30-21-5-3-2-4-17(21)25(33)34/h6-13,17,21H,2-5H2,1H3,(H,33,34)(H,28,30,31)
InChIKeyUDKUYMZKSMOFCB-UHFFFAOYSA-N
MW544.01 g/mol
LogP4.89
Rot. Bonds6

About 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 77385427) has the molecular formula C25H23ClFN5O4S and a molecular weight of 544.01 g/mol. Its IUPAC name is 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID77385427
Molecular FormulaC25H23ClFN5O4S
Molecular Weight544.01 g/mol
Exact Mass543.11
IUPAC Name2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4C(=O)O)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H23ClFN5O4S/c1-14-6-8-16(9-7-14)37(35,36)32-13-19(18-10-15(26)11-29-24(18)32)22-28-12-20(27)23(31-22)30-21-5-3-2-4-17(21)25(33)34/h6-13,17,21H,2-5H2,1H3,(H,33,34)(H,28,30,31)
InChIKeyUDKUYMZKSMOFCB-UHFFFAOYSA-N
XLogP4.89
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
cis-(1S,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 68007079
(1S,2S)-2-(2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 68007420
methyl (3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 126686978
cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 134959113
methyl (6S,7S)-7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 57388748
3-[[2-[5-Chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-pyrimidin-4-yl]amino]cyclohexanone
CID 67284903
N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
CID 67284925
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
Tert-butyl 2-[[[2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-pyrimidin-4-yl]amino]methyl]-4,4-difluoro-piperidine-1-carboxylate
CID 67285095
2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-3-piperidyl]pyrimidin-4-amine
CID 67285119
3-[[2-[5-Chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-pyrimidin-4-yl]amino]-cyclohexanol
CID 67285187

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 77385427) is 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4C(=O)O)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UDKUYMZKSMOFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4S/c1-14-6-8-16(9-7-14)37(35,36)32-13-19(18-10-15(26)11-29-24(18)32)22-28-12-20(27)23(31-22)30-21-5-3-2-4-17(21)25(33)34/h6-13,17,21H,2-5H2,1H3,(H,33,34)(H,28,30,31).
What are the key properties of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 544.01 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 77385427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).