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

C26H25F2N5O4S — CID 71247598

IUPAC3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C)CCC4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H25F2N5O4S/c1-15-4-6-17(7-5-15)38(36,37)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(11-22(34)35)26(2)8-3-9-26/h4-7,10,12-14,21H,3,8-9,11H2,1-2H3,(H,34,35)(H,29,31,32)
InChIKeyFCPZOFAPKLPNEY-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.76
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-methylcyclobutyl)propanoic acid

3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid (PubChem CID 71247598) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 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-methylcyclobutyl)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-methylcyclobutyl)propanoic acid
PubChem CID71247598
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC Name3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C)CCC4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H25F2N5O4S/c1-15-4-6-17(7-5-15)38(36,37)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(11-22(34)35)26(2)8-3-9-26/h4-7,10,12-14,21H,3,8-9,11H2,1-2H3,(H,34,35)(H,29,31,32)
InChIKeyFCPZOFAPKLPNEY-UHFFFAOYSA-N
XLogP4.76
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.76
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-methylcyclobutyl)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-methylcyclobutyl)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-methylcyclobutyl)propanoic acid (CID 71247598) is 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)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-methylcyclobutyl)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-methylcyclobutyl)propanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC(CC(=O)O)C4(C)CCC4)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-methylcyclobutyl)propanoic acid?
The InChIKey is FCPZOFAPKLPNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-15-4-6-17(7-5-15)38(36,37)33-14-19(18-10-16(27)12-30-25(18)33)23-29-13-20(28)24(32-23)31-21(11-22(34)35)26(2)8-3-9-26/h4-7,10,12-14,21H,3,8-9,11H2,1-2H3,(H,34,35)(H,29,31,32).
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-methylcyclobutyl)propanoic acid?
3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid has a molecular weight of 541.58 g/mol, XLogP of 4.76, 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-methylcyclobutyl)propanoic acid is sourced from PubChem (CID 71247598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).