[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol

C28H37Cl2N5OSi — CID 66971157

IUPAC[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C(O)c2cc(NCc3cccc(Cl)c3)nn2C)c2cc(Cl)cnc21
InChIInChI=1S/C28H37Cl2N5OSi/c1-17(2)37(18(3)4,19(5)6)35-16-24(23-12-22(30)15-32-28(23)35)27(36)25-13-26(33-34(25)7)31-14-20-9-8-10-21(29)11-20/h8-13,15-19,27,36H,14H2,1-7H3,(H,31,33)
InChIKeyQFHIOGCNHVGNPH-UHFFFAOYSA-N
MW558.63 g/mol
LogP7.79
Rot. Bonds9

About [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol

[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 66971157) has the molecular formula C28H37Cl2N5OSi and a molecular weight of 558.63 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID66971157
Molecular FormulaC28H37Cl2N5OSi
Molecular Weight558.63 g/mol
Exact Mass557.21
IUPAC Name[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCC(C)[Si](C(C)C)(C(C)C)n1cc(C(O)c2cc(NCc3cccc(Cl)c3)nn2C)c2cc(Cl)cnc21
InChIInChI=1S/C28H37Cl2N5OSi/c1-17(2)37(18(3)4,19(5)6)35-16-24(23-12-22(30)15-32-28(23)35)27(36)25-13-26(33-34(25)7)31-14-20-9-8-10-21(29)11-20/h8-13,15-19,27,36H,14H2,1-7H3,(H,31,33)
InChIKeyQFHIOGCNHVGNPH-UHFFFAOYSA-N
XLogP7.79
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 57.79
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 [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (CID 66971157) is [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is CC(C)[Si](C(C)C)(C(C)C)n1cc(C(O)c2cc(NCc3cccc(Cl)c3)nn2C)c2cc(Cl)cnc21.
What is the InChIKey of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is QFHIOGCNHVGNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5OSi/c1-17(2)37(18(3)4,19(5)6)35-16-24(23-12-22(30)15-32-28(23)35)27(36)25-13-26(33-34(25)7)31-14-20-9-8-10-21(29)11-20/h8-13,15-19,27,36H,14H2,1-7H3,(H,31,33).
What are the key properties of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 558.63 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 66971157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).