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

C28H37ClFN5OSi — CID 58259270

IUPAC[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-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(F)cnc21
InChIInChI=1S/C28H37ClFN5OSi/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)
InChIKeyCEOBNWRPIWHDRR-UHFFFAOYSA-N
MW542.18 g/mol
LogP7.28
Rot. Bonds9

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

[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 58259270) has the molecular formula C28H37ClFN5OSi and a molecular weight of 542.18 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-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-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID58259270
Molecular FormulaC28H37ClFN5OSi
Molecular Weight542.18 g/mol
Exact Mass541.24
IUPAC Name[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-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(F)cnc21
InChIInChI=1S/C28H37ClFN5OSi/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)
InChIKeyCEOBNWRPIWHDRR-UHFFFAOYSA-N
XLogP7.28
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.18
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(1-Ethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186263
2-[4-Chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
CID 134440139
2-[4-Chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
CID 134440841
US9670208, Example 116
CID 118216514
[5-[4-chloro-3-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(2-methylpyrazol-3-yl)methanol
CID 57537656
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-ethyl-5-(4-fluoro-benzylamino)-2H-pyrazol-3-yl]-methanol
CID 57619398
1-ethyl-5-[methoxy-(1H-pyrrolo[2,3-b]pyridin-3-yl)-methyl]-1H-pyrazol-3-yl-(4-fluoro-benzyl)-amine
CID 57619435
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(1-methylpyrazol-4-yl)phenyl]methanol
CID 58065923
(5-chloro-1-triisopropylsilanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[5-(4-fluoro-benzylamino)-2-(4-methoxy-benzyl)-2H-pyrazol-3-yl]-methanol
CID 58259145
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol
CID 58494474
(4-fluorophenyl)-[2-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]methanol
CID 66613273
(5-Chloro-1-triisopropylsilanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-ethyl-5-(4-fluoro-benzylamino)-2H-pyrazol-3-yl]-methanol
CID 66970959

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-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-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol (CID 58259270) is [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-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-fluoro-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-fluoro-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(F)cnc21.
What is the InChIKey of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is CEOBNWRPIWHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN5OSi/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-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol?
[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 542.18 g/mol, XLogP of 7.28, 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-fluoro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 58259270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).