[2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C22H20BrClF2N6O5 — CID 154649900

IUPAC[2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(F)cc2F)c(Br)c1Cl
InChIInChI=1S/C22H20BrClF2N6O5/c1-27-9-16(33)36-10-12-4-3-7-28-20(12)31(2)22(35)37-11-32-19(24)17(23)18(30-32)21(34)29-15-6-5-13(25)8-14(15)26/h3-8,27H,9-11H2,1-2H3,(H,29,34)
InChIKeyDAXLMWLOBIXGOY-UHFFFAOYSA-N
MW601.79 g/mol
LogP3.72
Rot. Bonds9

About [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649900) has the molecular formula C22H20BrClF2N6O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID154649900
Molecular FormulaC22H20BrClF2N6O5
Molecular Weight601.79 g/mol
Exact Mass600.03
IUPAC Name[2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(F)cc2F)c(Br)c1Cl
InChIInChI=1S/C22H20BrClF2N6O5/c1-27-9-16(33)36-10-12-4-3-7-28-20(12)31(2)22(35)37-11-32-19(24)17(23)18(30-32)21(34)29-15-6-5-13(25)8-14(15)26/h3-8,27H,9-11H2,1-2H3,(H,29,34)
InChIKeyDAXLMWLOBIXGOY-UHFFFAOYSA-N
XLogP3.72
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649900) is [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(C(=O)Nc2ccc(F)cc2F)c(Br)c1Cl.
What is the InChIKey of [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is DAXLMWLOBIXGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClF2N6O5/c1-27-9-16(33)36-10-12-4-3-7-28-20(12)31(2)22(35)37-11-32-19(24)17(23)18(30-32)21(34)29-15-6-5-13(25)8-14(15)26/h3-8,27H,9-11H2,1-2H3,(H,29,34).
What are the key properties of [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 601.79 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).