N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide

C29H43Cl2N7O4Si — CID 167527644

IUPACN-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(OC)n1
InChIInChI=1S/C29H43Cl2N7O4Si/c1-8-37-23(14-15-32-37)28(40)33-22(10-9-11-24(30)31)27(39)34-25-13-12-21(29(35-25)41-4)26-19(2)36-38(20(26)3)18-42-16-17-43(5,6)7/h12-15,22,24H,8-11,16-18H2,1-7H3,(H,33,40)(H,34,35,39)
InChIKeyIYVCEBSTRSWPKM-UHFFFAOYSA-N
MW652.70 g/mol
LogP5.81
Rot. Bonds16

About N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 167527644) has the molecular formula C29H43Cl2N7O4Si and a molecular weight of 652.70 g/mol. Its IUPAC name is N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID167527644
Molecular FormulaC29H43Cl2N7O4Si
Molecular Weight652.70 g/mol
Exact Mass651.25
IUPAC NameN-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NC(CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(OC)n1
InChIInChI=1S/C29H43Cl2N7O4Si/c1-8-37-23(14-15-32-37)28(40)33-22(10-9-11-24(30)31)27(39)34-25-13-12-21(29(35-25)41-4)26-19(2)36-38(20(26)3)18-42-16-17-43(5,6)7/h12-15,22,24H,8-11,16-18H2,1-7H3,(H,33,40)(H,34,35,39)
InChIKeyIYVCEBSTRSWPKM-UHFFFAOYSA-N
XLogP5.81
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 167527644) is N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(OC)n1.
What is the InChIKey of N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is IYVCEBSTRSWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43Cl2N7O4Si/c1-8-37-23(14-15-32-37)28(40)33-22(10-9-11-24(30)31)27(39)34-25-13-12-21(29(35-25)41-4)26-19(2)36-38(20(26)3)18-42-16-17-43(5,6)7/h12-15,22,24H,8-11,16-18H2,1-7H3,(H,33,40)(H,34,35,39).
What are the key properties of N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 652.70 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dichloro-1-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-methoxy-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 167527644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).