[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid

C35H36F3N5O4Si — CID 174049424

IUPAC[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid
SMILESCC(C)(C)[Si](O[C@H]1CCN(c2ccnc3c2c(CNC(=O)O)nn3-c2ccc(OC(F)(F)F)cc2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36F3N5O4Si/c1-34(2,3)48(27-10-6-4-7-11-27,28-12-8-5-9-13-28)47-26-19-21-42(23-26)30-18-20-39-32-31(30)29(22-40-33(44)45)41-43(32)24-14-16-25(17-15-24)46-35(36,37)38/h4-18,20,26,40H,19,21-23H2,1-3H3,(H,44,45)/t26-/m0/s1
InChIKeyFGAJUNLHCHTSER-SANMLTNESA-N
MW675.78 g/mol
LogP6.24
Rot. Bonds9

About [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid

[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid (PubChem CID 174049424) has the molecular formula C35H36F3N5O4Si and a molecular weight of 675.78 g/mol. Its IUPAC name is [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid
PubChem CID174049424
Molecular FormulaC35H36F3N5O4Si
Molecular Weight675.78 g/mol
Exact Mass675.25
IUPAC Name[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid
SMILESCC(C)(C)[Si](O[C@H]1CCN(c2ccnc3c2c(CNC(=O)O)nn3-c2ccc(OC(F)(F)F)cc2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36F3N5O4Si/c1-34(2,3)48(27-10-6-4-7-11-27,28-12-8-5-9-13-28)47-26-19-21-42(23-26)30-18-20-39-32-31(30)29(22-40-33(44)45)41-43(32)24-14-16-25(17-15-24)46-35(36,37)38/h4-18,20,26,40H,19,21-23H2,1-3H3,(H,44,45)/t26-/m0/s1
InChIKeyFGAJUNLHCHTSER-SANMLTNESA-N
XLogP6.24
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid?
The IUPAC name of [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid (CID 174049424) is [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid.
What is the SMILES notation for [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid?
The canonical SMILES for [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid is CC(C)(C)[Si](O[C@H]1CCN(c2ccnc3c2c(CNC(=O)O)nn3-c2ccc(OC(F)(F)F)cc2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid?
The InChIKey is FGAJUNLHCHTSER-SANMLTNESA-N. The full InChI is InChI=1S/C35H36F3N5O4Si/c1-34(2,3)48(27-10-6-4-7-11-27,28-12-8-5-9-13-28)47-26-19-21-42(23-26)30-18-20-39-32-31(30)29(22-40-33(44)45)41-43(32)24-14-16-25(17-15-24)46-35(36,37)38/h4-18,20,26,40H,19,21-23H2,1-3H3,(H,44,45)/t26-/m0/s1.
What are the key properties of [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid?
[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid has a molecular weight of 675.78 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid is sourced from PubChem (CID 174049424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).