tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate

C35H46ClFN4O4Si — CID 58258914

IUPACtert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCOc1cnc2c(c1)c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H46ClFN4O4Si/c1-21(2)46(22(3)4,23(5)6)41-20-28(27-17-25(44-10)18-38-33(27)41)31(42)26-15-16-30(39-32(26)37)40(34(43)45-35(7,8)9)19-24-13-11-12-14-29(24)36/h11-18,20-23,31,42H,19H2,1-10H3
InChIKeyMTUAJZJUKRJULJ-UHFFFAOYSA-N
MW669.31 g/mol
LogP9.28
Rot. Bonds10

About tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 58258914) has the molecular formula C35H46ClFN4O4Si and a molecular weight of 669.31 g/mol. Its IUPAC name is tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
PubChem CID58258914
Molecular FormulaC35H46ClFN4O4Si
Molecular Weight669.31 g/mol
Exact Mass668.30
IUPAC Nametert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCOc1cnc2c(c1)c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H46ClFN4O4Si/c1-21(2)46(22(3)4,23(5)6)41-20-28(27-17-25(44-10)18-38-33(27)41)31(42)26-15-16-30(39-32(26)37)40(34(43)45-35(7,8)9)19-24-13-11-12-14-29(24)36/h11-18,20-23,31,42H,19H2,1-10H3
InChIKeyMTUAJZJUKRJULJ-UHFFFAOYSA-N
XLogP9.28
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.31
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (CID 58258914) is tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is COc1cnc2c(c1)c(C(O)c1ccc(N(Cc3ccccc3Cl)C(=O)OC(C)(C)C)nc1F)cn2[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is MTUAJZJUKRJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClFN4O4Si/c1-21(2)46(22(3)4,23(5)6)41-20-28(27-17-25(44-10)18-38-33(27)41)31(42)26-15-16-30(39-32(26)37)40(34(43)45-35(7,8)9)19-24-13-11-12-14-29(24)36/h11-18,20-23,31,42H,19H2,1-10H3.
What are the key properties of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 669.31 g/mol, XLogP of 9.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58258914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).