N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine

C39H59FIN7O4Si — CID 174156317

IUPACN-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2cc(F)c(-c3c(C)nn(C)c3OC(C)CN(Cc3c(I)c(OCC)nn3CCO[Si](C)(C)C(C)(C)C)C(C)C)cc12
InChIInChI=1S/C39H59FIN7O4Si/c1-13-31-29-21-28(30(40)22-32(29)48(43-31)34-17-15-16-19-50-34)35-27(6)42-45(10)38(35)52-26(5)23-46(25(3)4)24-33-36(41)37(49-14-2)44-47(33)18-20-51-53(11,12)39(7,8)9/h13,21-22,25-26,34H,1,14-20,23-24H2,2-12H3
InChIKeyHROGMZMJXIGRAP-UHFFFAOYSA-N
MW863.93 g/mol
LogP9.13
Rot. Bonds16

About N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine

N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine (PubChem CID 174156317) has the molecular formula C39H59FIN7O4Si and a molecular weight of 863.93 g/mol. Its IUPAC name is N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
PubChem CID174156317
Molecular FormulaC39H59FIN7O4Si
Molecular Weight863.93 g/mol
Exact Mass863.34
IUPAC NameN-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2cc(F)c(-c3c(C)nn(C)c3OC(C)CN(Cc3c(I)c(OCC)nn3CCO[Si](C)(C)C(C)(C)C)C(C)C)cc12
InChIInChI=1S/C39H59FIN7O4Si/c1-13-31-29-21-28(30(40)22-32(29)48(43-31)34-17-15-16-19-50-34)35-27(6)42-45(10)38(35)52-26(5)23-46(25(3)4)24-33-36(41)37(49-14-2)44-47(33)18-20-51-53(11,12)39(7,8)9/h13,21-22,25-26,34H,1,14-20,23-24H2,2-12H3
InChIKeyHROGMZMJXIGRAP-UHFFFAOYSA-N
XLogP9.13
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.93
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine with MolForge

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Related Compounds

US20250353864, Example 178
CID 170617663
US20250353864, Example 256
CID 170617784
US20250353864, Example 255
CID 170618278
US20250353864, Example 239
CID 170618635
US20250353864, Example 191
CID 178184955
US20250353864, Example 199
CID 178184957
2-[(8R)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol
CID 170434600
2-[(8R,19E)-17-ethoxy-26-fluoro-5-methyl-23-(oxan-2-yl)-7-oxa-4,5,12,15,16,22,23-heptazahexacyclo[19.5.2.18,12.02,6.014,18.024,28]nonacosa-1(26),2(6),3,14(18),16,19,21,24,27-nonaen-15-yl]ethanol
CID 170434604
(8R,17E)-13-butan-2-yl-15-ethoxy-10-ethyl-24-fluoro-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene
CID 170617596
(2S)-N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
CID 170617662
(17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-13-propan-2-yl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene
CID 170617686
2-[3-ethoxy-5-[[(3R)-3-[4-[6-fluoro-1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]-1-methylpyrazol-5-yl]oxypiperidin-1-yl]methyl]-4-iodopyrazol-1-yl]ethanol
CID 170617774

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine (CID 174156317) is N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine is C=Cc1nn(C2CCCCO2)c2cc(F)c(-c3c(C)nn(C)c3OC(C)CN(Cc3c(I)c(OCC)nn3CCO[Si](C)(C)C(C)(C)C)C(C)C)cc12.
What is the InChIKey of N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
The InChIKey is HROGMZMJXIGRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59FIN7O4Si/c1-13-31-29-21-28(30(40)22-32(29)48(43-31)34-17-15-16-19-50-34)35-27(6)42-45(10)38(35)52-26(5)23-46(25(3)4)24-33-36(41)37(49-14-2)44-47(33)18-20-51-53(11,12)39(7,8)9/h13,21-22,25-26,34H,1,14-20,23-24H2,2-12H3.
What are the key properties of N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine?
N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine has a molecular weight of 863.93 g/mol, XLogP of 9.13, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl]-2-[4-[3-ethenyl-6-fluoro-1-(oxan-2-yl)indazol-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 174156317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).