[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol

C28H37Cl2N5OSi — CID 91093828

IUPAC[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCC(C)[Si](c1c(Cl)cnc2[nH]cc(C(O)c3cc(NCc4cccc(Cl)c4)nn3C)c12)(C(C)C)C(C)C
InChIInChI=1S/C28H37Cl2N5OSi/c1-16(2)37(17(3)4,18(5)6)27-22(30)15-33-28-25(27)21(14-32-28)26(36)23-12-24(34-35(23)7)31-13-19-9-8-10-20(29)11-19/h8-12,14-18,26,36H,13H2,1-7H3,(H,31,34)(H,32,33)
InChIKeyAPGVRIATBMDIIG-UHFFFAOYSA-N
MW558.63 g/mol
LogP7.18
Rot. Bonds9

About [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol

[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 91093828) 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-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID91093828
Molecular FormulaC28H37Cl2N5OSi
Molecular Weight558.63 g/mol
Exact Mass557.21
IUPAC Name[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCC(C)[Si](c1c(Cl)cnc2[nH]cc(C(O)c3cc(NCc4cccc(Cl)c4)nn3C)c12)(C(C)C)C(C)C
InChIInChI=1S/C28H37Cl2N5OSi/c1-16(2)37(17(3)4,18(5)6)27-22(30)15-33-28-25(27)21(14-32-28)26(36)23-12-24(34-35(23)7)31-13-19-9-8-10-20(29)11-19/h8-12,14-18,26,36H,13H2,1-7H3,(H,31,34)(H,32,33)
InChIKeyAPGVRIATBMDIIG-UHFFFAOYSA-N
XLogP7.18
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol with MolForge

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Related Compounds

(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 25147503
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
[5-(3-chloro-benzylamino)-2-methyl-2H-pyrazol-3-yl]-(5-fluoro-1-triisopropylsilanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-methanol
CID 58259270
[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
(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-chloro-2-fluorophenyl)ethanol
CID 67208920

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol (CID 91093828) is [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol is CC(C)[Si](c1c(Cl)cnc2[nH]cc(C(O)c3cc(NCc4cccc(Cl)c4)nn3C)c12)(C(C)C)C(C)C.
What is the InChIKey of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is APGVRIATBMDIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5OSi/c1-16(2)37(17(3)4,18(5)6)27-22(30)15-33-28-25(27)21(14-32-28)26(36)23-12-24(34-35(23)7)31-13-19-9-8-10-20(29)11-19/h8-12,14-18,26,36H,13H2,1-7H3,(H,31,34)(H,32,33).
What are the key properties of [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol?
[3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 558.63 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)methylamino]-1-methylpyrazol-5-yl]-[5-chloro-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 91093828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).