3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid

C28H29F2N5O4S — CID 118112336

IUPAC3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C)CCCCC4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H29F2N5O4S/c1-17-6-8-19(9-7-17)40(38,39)35-16-21(20-12-18(29)14-32-27(20)35)25-31-15-22(30)26(34-25)33-23(13-24(36)37)28(2)10-4-3-5-11-28/h6-9,12,14-16,23H,3-5,10-11,13H2,1-2H3,(H,36,37)(H,31,33,34)
InChIKeyMLSKAVQMBSCCEZ-UHFFFAOYSA-N
MW569.63 g/mol
LogP5.54
Rot. Bonds8

About 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid

3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid (PubChem CID 118112336) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
PubChem CID118112336
Molecular FormulaC28H29F2N5O4S
Molecular Weight569.63 g/mol
Exact Mass569.19
IUPAC Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C)CCCCC4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C28H29F2N5O4S/c1-17-6-8-19(9-7-17)40(38,39)35-16-21(20-12-18(29)14-32-27(20)35)25-31-15-22(30)26(34-25)33-23(13-24(36)37)28(2)10-4-3-5-11-28/h6-9,12,14-16,23H,3-5,10-11,13H2,1-2H3,(H,36,37)(H,31,33,34)
InChIKeyMLSKAVQMBSCCEZ-UHFFFAOYSA-N
XLogP5.54
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
The IUPAC name of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid (CID 118112336) is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid.
What is the SMILES notation for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
The canonical SMILES for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C)CCCCC4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
The InChIKey is MLSKAVQMBSCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-17-6-8-19(9-7-17)40(38,39)35-16-21(20-12-18(29)14-32-27(20)35)25-31-15-22(30)26(34-25)33-23(13-24(36)37)28(2)10-4-3-5-11-28/h6-9,12,14-16,23H,3-5,10-11,13H2,1-2H3,(H,36,37)(H,31,33,34).
What are the key properties of 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?
3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid has a molecular weight of 569.63 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid is sourced from PubChem (CID 118112336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).