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

C27H27F2N5O4S — CID 123958043

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

methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate (PubChem CID 123958043) 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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
• PubChem CID: 123958043
• Molecular Formula: C27H27F2N5O4S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate
• SMILES: COC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)c(S(=O)(=O)c4ccc(C)cc4)c23)ncc1F)C1(C)CCC1
• InChI: InChI=1S/C27H27F2N5O4S/c1-15-5-7-16(8-6-15)39(36,37)23-18(28)13-32-26-22(23)17(12-30-26)24-31-14-19(29)25(34-24)33-20(11-21(35)38-3)27(2)9-4-10-27/h5-8,12-14,20H,4,9-11H2,1-3H3,(H,30,32)(H,31,33,34)
• InChIKey: MVFGQCCWUIEOAO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate (CID 123958043) is methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate is COC(=O)CC(Nc1nc(-c2c[nH]c3ncc(F)c(S(=O)(=O)c4ccc(C)cc4)c23)ncc1F)C1(C)CCC1.

What is the InChIKey of methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?

The InChIKey is MVFGQCCWUIEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-15-5-7-16(8-6-15)39(36,37)23-18(28)13-32-26-22(23)17(12-30-26)24-31-14-19(29)25(34-24)33-20(11-21(35)38-3)27(2)9-4-10-27/h5-8,12-14,20H,4,9-11H2,1-3H3,(H,30,32)(H,31,33,34).

What are the key properties of methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate?

methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoate is sourced from PubChem (CID 123958043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).