tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C35H45F3N4O4Si — CID 59593260

IUPACtert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)[Si](Oc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccc(C(F)(F)F)cc4)C(=O)OC(C)(C)C)nc3)c2c1)(C(C)C)C(C)C
InChIInChI=1S/C35H45F3N4O4Si/c1-21(2)47(22(3)4,23(5)6)46-27-16-28-29(19-41-32(28)40-18-27)31(43)25-12-15-30(39-17-25)42(33(44)45-34(7,8)9)20-24-10-13-26(14-11-24)35(36,37)38/h10-19,21-23,31,43H,20H2,1-9H3,(H,40,41)
InChIKeyDPLAICRYRAJOPL-UHFFFAOYSA-N
MW670.85 g/mol
LogP9.55
Rot. Bonds10

About tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 59593260) has the molecular formula C35H45F3N4O4Si and a molecular weight of 670.85 g/mol. Its IUPAC name is tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID59593260
Molecular FormulaC35H45F3N4O4Si
Molecular Weight670.85 g/mol
Exact Mass670.32
IUPAC Nametert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)[Si](Oc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccc(C(F)(F)F)cc4)C(=O)OC(C)(C)C)nc3)c2c1)(C(C)C)C(C)C
InChIInChI=1S/C35H45F3N4O4Si/c1-21(2)47(22(3)4,23(5)6)46-27-16-28-29(19-41-32(28)40-18-27)31(43)25-12-15-30(39-17-25)42(33(44)45-34(7,8)9)20-24-10-13-26(14-11-24)35(36,37)38/h10-19,21-23,31,43H,20H2,1-9H3,(H,40,41)
InChIKeyDPLAICRYRAJOPL-UHFFFAOYSA-N
XLogP9.55
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 59593260) is tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)[Si](Oc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccc(C(F)(F)F)cc4)C(=O)OC(C)(C)C)nc3)c2c1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is DPLAICRYRAJOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N4O4Si/c1-21(2)47(22(3)4,23(5)6)46-27-16-28-29(19-41-32(28)40-18-27)31(43)25-12-15-30(39-17-25)42(33(44)45-34(7,8)9)20-24-10-13-26(14-11-24)35(36,37)38/h10-19,21-23,31,43H,20H2,1-9H3,(H,40,41).
What are the key properties of tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 670.85 g/mol, XLogP of 9.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[hydroxy-[5-tri(propan-2-yl)silyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59593260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).