butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate

C32H46ClFN6O5Si — CID 155760559

IUPACbutyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c(NC(=O)c3cccc(Cl)n3)cc(F)c3c2cnn3CCOC)C1
InChIInChI=1S/C32H46ClFN6O5Si/c1-8-9-14-44-31(42)36-21-16-22(20-45-46(6,7)32(2,3)4)39(19-21)29-23-18-35-40(13-15-43-5)28(23)24(34)17-26(29)38-30(41)25-11-10-12-27(33)37-25/h10-12,17-18,21-22H,8-9,13-16,19-20H2,1-7H3,(H,36,42)(H,38,41)/t21-,22-/m0/s1
InChIKeyWRJXKJWPCHEZLN-VXKWHMMOSA-N
MW677.29 g/mol
LogP6.62
Rot. Bonds13

About butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate

butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 155760559) has the molecular formula C32H46ClFN6O5Si and a molecular weight of 677.29 g/mol. Its IUPAC name is butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID155760559
Molecular FormulaC32H46ClFN6O5Si
Molecular Weight677.29 g/mol
Exact Mass676.30
IUPAC Namebutyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c(NC(=O)c3cccc(Cl)n3)cc(F)c3c2cnn3CCOC)C1
InChIInChI=1S/C32H46ClFN6O5Si/c1-8-9-14-44-31(42)36-21-16-22(20-45-46(6,7)32(2,3)4)39(19-21)29-23-18-35-40(13-15-43-5)28(23)24(34)17-26(29)38-30(41)25-11-10-12-27(33)37-25/h10-12,17-18,21-22H,8-9,13-16,19-20H2,1-7H3,(H,36,42)(H,38,41)/t21-,22-/m0/s1
InChIKeyWRJXKJWPCHEZLN-VXKWHMMOSA-N
XLogP6.62
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 56.62
H-Bond Donors ≤ 52
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 butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate (CID 155760559) is butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate is CCCCOC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c(NC(=O)c3cccc(Cl)n3)cc(F)c3c2cnn3CCOC)C1.
What is the InChIKey of butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is WRJXKJWPCHEZLN-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H46ClFN6O5Si/c1-8-9-14-44-31(42)36-21-16-22(20-45-46(6,7)32(2,3)4)39(19-21)29-23-18-35-40(13-15-43-5)28(23)24(34)17-26(29)38-30(41)25-11-10-12-27(33)37-25/h10-12,17-18,21-22H,8-9,13-16,19-20H2,1-7H3,(H,36,42)(H,38,41)/t21-,22-/m0/s1.
What are the key properties of butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate?
butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 677.29 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155760559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).