[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol

C35H43ClFN5O2Si — CID 58259145

IUPAC[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol
SMILESCOc1ccc(Cn2nc(NCc3ccc(F)cc3)cc2C(O)c2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cl)cc23)cc1
InChIInChI=1S/C35H43ClFN5O2Si/c1-22(2)45(23(3)4,24(5)6)42-21-31(30-16-27(36)19-39-35(30)42)34(43)32-17-33(38-18-25-8-12-28(37)13-9-25)40-41(32)20-26-10-14-29(44-7)15-11-26/h8-17,19,21-24,34,43H,18,20H2,1-7H3,(H,38,40)
InChIKeyLRGSSEQNEYXFFA-UHFFFAOYSA-N
MW648.30 g/mol
LogP8.80
Rot. Bonds12

About [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol

[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol (PubChem CID 58259145) has the molecular formula C35H43ClFN5O2Si and a molecular weight of 648.30 g/mol. Its IUPAC name is [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol
PubChem CID58259145
Molecular FormulaC35H43ClFN5O2Si
Molecular Weight648.30 g/mol
Exact Mass647.29
IUPAC Name[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol
SMILESCOc1ccc(Cn2nc(NCc3ccc(F)cc3)cc2C(O)c2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cl)cc23)cc1
InChIInChI=1S/C35H43ClFN5O2Si/c1-22(2)45(23(3)4,24(5)6)42-21-31(30-16-27(36)19-39-35(30)42)34(43)32-17-33(38-18-25-8-12-28(37)13-9-25)40-41(32)20-26-10-14-29(44-7)15-11-26/h8-17,19,21-24,34,43H,18,20H2,1-7H3,(H,38,40)
InChIKeyLRGSSEQNEYXFFA-UHFFFAOYSA-N
XLogP8.80
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.30
LogP ≤ 58.80
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 [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol?
The IUPAC name of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol (CID 58259145) is [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol.
What is the SMILES notation for [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol?
The canonical SMILES for [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol is COc1ccc(Cn2nc(NCc3ccc(F)cc3)cc2C(O)c2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncc(Cl)cc23)cc1.
What is the InChIKey of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol?
The InChIKey is LRGSSEQNEYXFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClFN5O2Si/c1-22(2)45(23(3)4,24(5)6)42-21-31(30-16-27(36)19-39-35(30)42)34(43)32-17-33(38-18-25-8-12-28(37)13-9-25)40-41(32)20-26-10-14-29(44-7)15-11-26/h8-17,19,21-24,34,43H,18,20H2,1-7H3,(H,38,40).
What are the key properties of [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol?
[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol has a molecular weight of 648.30 g/mol, XLogP of 8.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]-[3-[(4-fluorophenyl)methylamino]-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 58259145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).