tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate

C32H43FN6O4Si — CID 144697790

IUPACtert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
SMILESCOc1ccnc(F)c1-c1ccc2c(c1)c(-c1ccnc(N(C)CCNC(=O)OC(C)(C)C)c1)nn2COCC[Si](C)(C)C
InChIInChI=1S/C32H43FN6O4Si/c1-32(2,3)43-31(40)36-15-16-38(4)27-20-23(11-13-34-27)29-24-19-22(28-26(41-5)12-14-35-30(28)33)9-10-25(24)39(37-29)21-42-17-18-44(6,7)8/h9-14,19-20H,15-18,21H2,1-8H3,(H,36,40)
InChIKeySCAWPRFWPKIVKD-UHFFFAOYSA-N
MW622.82 g/mol
LogP6.58
Rot. Bonds12

About tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate

tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate (PubChem CID 144697790) has the molecular formula C32H43FN6O4Si and a molecular weight of 622.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
PubChem CID144697790
Molecular FormulaC32H43FN6O4Si
Molecular Weight622.82 g/mol
Exact Mass622.31
IUPAC Nametert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate
SMILESCOc1ccnc(F)c1-c1ccc2c(c1)c(-c1ccnc(N(C)CCNC(=O)OC(C)(C)C)c1)nn2COCC[Si](C)(C)C
InChIInChI=1S/C32H43FN6O4Si/c1-32(2,3)43-31(40)36-15-16-38(4)27-20-23(11-13-34-27)29-24-19-22(28-26(41-5)12-14-35-30(28)33)9-10-25(24)39(37-29)21-42-17-18-44(6,7)8/h9-14,19-20H,15-18,21H2,1-8H3,(H,36,40)
InChIKeySCAWPRFWPKIVKD-UHFFFAOYSA-N
XLogP6.58
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate (CID 144697790) is tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate is COc1ccnc(F)c1-c1ccc2c(c1)c(-c1ccnc(N(C)CCNC(=O)OC(C)(C)C)c1)nn2COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
The InChIKey is SCAWPRFWPKIVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN6O4Si/c1-32(2,3)43-31(40)36-15-16-38(4)27-20-23(11-13-34-27)29-24-19-22(28-26(41-5)12-14-35-30(28)33)9-10-25(24)39(37-29)21-42-17-18-44(6,7)8/h9-14,19-20H,15-18,21H2,1-8H3,(H,36,40).
What are the key properties of tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate has a molecular weight of 622.82 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 144697790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).