2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine

C18H13BrFN3S — CID 171089790

IUPAC2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine
SMILESFc1cn(Cc2cc3cc(C4CC4)cnc3s2)c2cc(Br)ncc12
InChIInChI=1S/C18H13BrFN3S/c19-17-5-16-14(7-21-17)15(20)9-23(16)8-13-4-11-3-12(10-1-2-10)6-22-18(11)24-13/h3-7,9-10H,1-2,8H2
InChIKeyNBYYISOYSTXOQL-UHFFFAOYSA-N
MW402.29 g/mol
LogP5.47
Rot. Bonds3

About 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine

2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine (PubChem CID 171089790) has the molecular formula C18H13BrFN3S and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine
PubChem CID171089790
Molecular FormulaC18H13BrFN3S
Molecular Weight402.29 g/mol
Exact Mass401.00
IUPAC Name2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine
SMILESFc1cn(Cc2cc3cc(C4CC4)cnc3s2)c2cc(Br)ncc12
InChIInChI=1S/C18H13BrFN3S/c19-17-5-16-14(7-21-17)15(20)9-23(16)8-13-4-11-3-12(10-1-2-10)6-22-18(11)24-13/h3-7,9-10H,1-2,8H2
InChIKeyNBYYISOYSTXOQL-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine?
The IUPAC name of 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine (CID 171089790) is 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine.
What is the SMILES notation for 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine?
The canonical SMILES for 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine is Fc1cn(Cc2cc3cc(C4CC4)cnc3s2)c2cc(Br)ncc12.
What is the InChIKey of 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine?
The InChIKey is NBYYISOYSTXOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3S/c19-17-5-16-14(7-21-17)15(20)9-23(16)8-13-4-11-3-12(10-1-2-10)6-22-18(11)24-13/h3-7,9-10H,1-2,8H2.
What are the key properties of 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine?
2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine has a molecular weight of 402.29 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-fluoropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-cyclopropylthieno[2,3-b]pyridine is sourced from PubChem (CID 171089790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).