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

C27H27F2N5O4S — CID 71247788

IUPACmethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
SMILESCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCC1
InChIInChI=1S/C27H27F2N5O4S/c1-16-5-7-18(8-6-16)39(36,37)34-15-20(19-11-17(28)13-31-26(19)34)24-30-14-21(29)25(33-24)32-22(12-23(35)38-3)27(2)9-4-10-27/h5-8,11,13-15,22H,4,9-10,12H2,1-3H3,(H,30,32,33)
InChIKeyGKLXPFUYZCDSFB-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.85
Rot. Bonds8

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

methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate (PubChem CID 71247788) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
PubChem CID71247788
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Namemethyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
SMILESCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCC1
InChIInChI=1S/C27H27F2N5O4S/c1-16-5-7-18(8-6-16)39(36,37)34-15-20(19-11-17(28)13-31-26(19)34)24-30-14-21(29)25(33-24)32-22(12-23(35)38-3)27(2)9-4-10-27/h5-8,11,13-15,22H,4,9-10,12H2,1-3H3,(H,30,32,33)
InChIKeyGKLXPFUYZCDSFB-UHFFFAOYSA-N
XLogP4.85
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
The IUPAC name of methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate (CID 71247788) is methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate is COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCC1.
What is the InChIKey of methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
The InChIKey is GKLXPFUYZCDSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-16-5-7-18(8-6-16)39(36,37)34-15-20(19-11-17(28)13-31-26(19)34)24-30-14-21(29)25(33-24)32-22(12-23(35)38-3)27(2)9-4-10-27/h5-8,11,13-15,22H,4,9-10,12H2,1-3H3,(H,30,32,33).
What are the key properties of methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?
methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate has a molecular weight of 555.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate is sourced from PubChem (CID 71247788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).