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

C27H24F5N5O4S — CID 118112339

IUPAC3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C(F)(F)F)CCCC4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H24F5N5O4S/c1-15-4-6-17(7-5-15)42(40,41)37-14-19(18-10-16(28)12-34-25(18)37)23-33-13-20(29)24(36-23)35-21(11-22(38)39)26(27(30,31)32)8-2-3-9-26/h4-7,10,12-14,21H,2-3,8-9,11H2,1H3,(H,38,39)(H,33,35,36)
InChIKeyDHWZNGNOJIRDSC-UHFFFAOYSA-N
MW609.58 g/mol
LogP5.69
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-(trifluoromethyl)cyclopentyl]propanoic acid

3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoic acid (PubChem CID 118112339) has the molecular formula C27H24F5N5O4S and a molecular weight of 609.58 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-(trifluoromethyl)cyclopentyl]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-(trifluoromethyl)cyclopentyl]propanoic acid
PubChem CID118112339
Molecular FormulaC27H24F5N5O4S
Molecular Weight609.58 g/mol
Exact Mass609.15
IUPAC Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C(F)(F)F)CCCC4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H24F5N5O4S/c1-15-4-6-17(7-5-15)42(40,41)37-14-19(18-10-16(28)12-34-25(18)37)23-33-13-20(29)24(36-23)35-21(11-22(38)39)26(27(30,31)32)8-2-3-9-26/h4-7,10,12-14,21H,2-3,8-9,11H2,1H3,(H,38,39)(H,33,35,36)
InChIKeyDHWZNGNOJIRDSC-UHFFFAOYSA-N
XLogP5.69
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)cyclopentyl]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-(trifluoromethyl)cyclopentyl]propanoic acid (CID 118112339) is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]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-(trifluoromethyl)cyclopentyl]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-(trifluoromethyl)cyclopentyl]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C(F)(F)F)CCCC4)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-(trifluoromethyl)cyclopentyl]propanoic acid?
The InChIKey is DHWZNGNOJIRDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O4S/c1-15-4-6-17(7-5-15)42(40,41)37-14-19(18-10-16(28)12-34-25(18)37)23-33-13-20(29)24(36-23)35-21(11-22(38)39)26(27(30,31)32)8-2-3-9-26/h4-7,10,12-14,21H,2-3,8-9,11H2,1H3,(H,38,39)(H,33,35,36).
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-(trifluoromethyl)cyclopentyl]propanoic acid?
3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-[1-(trifluoromethyl)cyclopentyl]propanoic acid has a molecular weight of 609.58 g/mol, XLogP of 5.69, 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-(trifluoromethyl)cyclopentyl]propanoic acid is sourced from PubChem (CID 118112339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).