[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate

C21H16Cl2F3N5O4 — CID 50905432

IUPAC[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16Cl2F3N5O4/c1-10-6-11(22)7-13(18(32)27-2)16(10)29-19(33)15-8-12(9-35-20(34)21(24,25)26)30-31(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,32)(H,29,33)
InChIKeyHYCNXXJFKKBRRR-UHFFFAOYSA-N
MW530.29 g/mol
LogP4.10
Rot. Bonds6

About [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 50905432) has the molecular formula C21H16Cl2F3N5O4 and a molecular weight of 530.29 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate
PubChem CID50905432
Molecular FormulaC21H16Cl2F3N5O4
Molecular Weight530.29 g/mol
Exact Mass529.05
IUPAC Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16Cl2F3N5O4/c1-10-6-11(22)7-13(18(32)27-2)16(10)29-19(33)15-8-12(9-35-20(34)21(24,25)26)30-31(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,32)(H,29,33)
InChIKeyHYCNXXJFKKBRRR-UHFFFAOYSA-N
XLogP4.10
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate (CID 50905432) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is HYCNXXJFKKBRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5O4/c1-10-6-11(22)7-13(18(32)27-2)16(10)29-19(33)15-8-12(9-35-20(34)21(24,25)26)30-31(15)17-14(23)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,32)(H,29,33).
What are the key properties of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate?
[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 530.29 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 50905432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).