[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid

C17H17BrN4O2 — CID 68934448

IUPAC[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(-c2cnc3[nH]cc(Br)c3c2)cn1
InChIInChI=1S/C17H17BrN4O2/c1-17(2,3)22(16(23)24)14-5-4-10(7-19-14)11-6-12-13(18)9-21-15(12)20-8-11/h4-9H,1-3H3,(H,20,21)(H,23,24)
InChIKeyFVFFHIGDOMOOPS-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.67
Rot. Bonds2

About [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid

[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid (PubChem CID 68934448) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid
PubChem CID68934448
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(-c2cnc3[nH]cc(Br)c3c2)cn1
InChIInChI=1S/C17H17BrN4O2/c1-17(2,3)22(16(23)24)14-5-4-10(7-19-14)11-6-12-13(18)9-21-15(12)20-8-11/h4-9H,1-3H3,(H,20,21)(H,23,24)
InChIKeyFVFFHIGDOMOOPS-UHFFFAOYSA-N
XLogP4.67
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid?
The IUPAC name of [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid (CID 68934448) is [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid.
What is the SMILES notation for [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid?
The canonical SMILES for [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1ccc(-c2cnc3[nH]cc(Br)c3c2)cn1.
What is the InChIKey of [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid?
The InChIKey is FVFFHIGDOMOOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-17(2,3)22(16(23)24)14-5-4-10(7-19-14)11-6-12-13(18)9-21-15(12)20-8-11/h4-9H,1-3H3,(H,20,21)(H,23,24).
What are the key properties of [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid?
[5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid has a molecular weight of 389.25 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-tert-butylcarbamic acid is sourced from PubChem (CID 68934448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).