N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C20H17BrFN5 — CID 67200782

IUPACN-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Br)cn4)nc3F)c2c1
InChIInChI=1S/C20H17BrFN5/c1-12-6-17-14(9-26-20(17)25-8-12)7-13-2-5-18(27-19(13)22)24-11-16-4-3-15(21)10-23-16/h2-6,8-10H,7,11H2,1H3,(H,24,27)(H,25,26)
InChIKeyIZEHAHBYYNEVII-UHFFFAOYSA-N
MW426.29 g/mol
LogP4.77
Rot. Bonds5

About N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 67200782) has the molecular formula C20H17BrFN5 and a molecular weight of 426.29 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID67200782
Molecular FormulaC20H17BrFN5
Molecular Weight426.29 g/mol
Exact Mass425.07
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Br)cn4)nc3F)c2c1
InChIInChI=1S/C20H17BrFN5/c1-12-6-17-14(9-26-20(17)25-8-12)7-13-2-5-18(27-19(13)22)24-11-16-4-3-15(21)10-23-16/h2-6,8-10H,7,11H2,1H3,(H,24,27)(H,25,26)
InChIKeyIZEHAHBYYNEVII-UHFFFAOYSA-N
XLogP4.77
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.77
H-Bond Donors ≤ 52
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 N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 67200782) is N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Br)cn4)nc3F)c2c1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is IZEHAHBYYNEVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5/c1-12-6-17-14(9-26-20(17)25-8-12)7-13-2-5-18(27-19(13)22)24-11-16-4-3-15(21)10-23-16/h2-6,8-10H,7,11H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 426.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 67200782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).