2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H39ClFN7O3Si — CID 71280326

IUPAC2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCN4CCOCC4)c4cc(Cl)cc(F)c34)nc12
InChIInChI=1S/C29H39ClFN7O3Si/c1-19(2)33-29(39)21-17-37(18-41-12-13-42(3,4)5)28-26(21)34-23(16-32-28)27-25-22(31)14-20(30)15-24(25)38(35-27)7-6-36-8-10-40-11-9-36/h14-17,19H,6-13,18H2,1-5H3,(H,33,39)
InChIKeySVPBGQBAANLXRQ-UHFFFAOYSA-N
MW616.21 g/mol
LogP5.02
Rot. Bonds11

About 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280326) has the molecular formula C29H39ClFN7O3Si and a molecular weight of 616.21 g/mol. Its IUPAC name is 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280326
Molecular FormulaC29H39ClFN7O3Si
Molecular Weight616.21 g/mol
Exact Mass615.26
IUPAC Name2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCN4CCOCC4)c4cc(Cl)cc(F)c34)nc12
InChIInChI=1S/C29H39ClFN7O3Si/c1-19(2)33-29(39)21-17-37(18-41-12-13-42(3,4)5)28-26(21)34-23(16-32-28)27-25-22(31)14-20(30)15-24(25)38(35-27)7-6-36-8-10-40-11-9-36/h14-17,19H,6-13,18H2,1-5H3,(H,33,39)
InChIKeySVPBGQBAANLXRQ-UHFFFAOYSA-N
XLogP5.02
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.21
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280326) is 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCN4CCOCC4)c4cc(Cl)cc(F)c34)nc12.
What is the InChIKey of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SVPBGQBAANLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN7O3Si/c1-19(2)33-29(39)21-17-37(18-41-12-13-42(3,4)5)28-26(21)34-23(16-32-28)27-25-22(31)14-20(30)15-24(25)38(35-27)7-6-36-8-10-40-11-9-36/h14-17,19H,6-13,18H2,1-5H3,(H,33,39).
What are the key properties of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 616.21 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).