4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol

C21H31BrN4O2S — CID 134545929

IUPAC4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21
InChIInChI=1S/C21H31BrN4O2S/c1-21(2,27)6-7-25-14-18(17-10-20(22)23-12-19(17)25)16-11-24-26(13-16)15-28-8-9-29(3,4)5/h10-14,27H,6-9,15H2,1-5H3
InChIKeyALQJCNHXKLEQAY-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.49
Rot. Bonds9

About 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol

4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol (PubChem CID 134545929) has the molecular formula C21H31BrN4O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol
PubChem CID134545929
Molecular FormulaC21H31BrN4O2S
Molecular Weight483.48 g/mol
Exact Mass482.14
IUPAC Name4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21
InChIInChI=1S/C21H31BrN4O2S/c1-21(2,27)6-7-25-14-18(17-10-20(22)23-12-19(17)25)16-11-24-26(13-16)15-28-8-9-29(3,4)5/h10-14,27H,6-9,15H2,1-5H3
InChIKeyALQJCNHXKLEQAY-UHFFFAOYSA-N
XLogP4.49
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol (CID 134545929) is 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1cc(-c2cnn(COCCS(C)(C)C)c2)c2cc(Br)ncc21.
What is the InChIKey of 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol?
The InChIKey is ALQJCNHXKLEQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4O2S/c1-21(2,27)6-7-25-14-18(17-10-20(22)23-12-19(17)25)16-11-24-26(13-16)15-28-8-9-29(3,4)5/h10-14,27H,6-9,15H2,1-5H3.
What are the key properties of 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol?
4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol has a molecular weight of 483.48 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 134545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).