[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C24H25Br2FN6O5 — CID 159105111

IUPAC[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2F)c(Br)c1Br
InChIInChI=1S/C24H25Br2FN6O5/c1-13-7-8-17(16(27)10-13)30-23(35)20-19(25)21(26)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3/h5-10,14,28H,11-12H2,1-4H3,(H,30,35)
InChIKeyCPXLPANLVFTHNW-UHFFFAOYSA-N
MW656.31 g/mol
LogP4.56
Rot. Bonds9

About [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 159105111) has the molecular formula C24H25Br2FN6O5 and a molecular weight of 656.31 g/mol. Its IUPAC name is [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID159105111
Molecular FormulaC24H25Br2FN6O5
Molecular Weight656.31 g/mol
Exact Mass654.02
IUPAC Name[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2F)c(Br)c1Br
InChIInChI=1S/C24H25Br2FN6O5/c1-13-7-8-17(16(27)10-13)30-23(35)20-19(25)21(26)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3/h5-10,14,28H,11-12H2,1-4H3,(H,30,35)
InChIKeyCPXLPANLVFTHNW-UHFFFAOYSA-N
XLogP4.56
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.31
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 159105111) is [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2F)c(Br)c1Br.
What is the InChIKey of [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is CPXLPANLVFTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2FN6O5/c1-13-7-8-17(16(27)10-13)30-23(35)20-19(25)21(26)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3/h5-10,14,28H,11-12H2,1-4H3,(H,30,35).
What are the key properties of [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 656.31 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 159105111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).