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

C21H20FN5O — CID 52935811

IUPAC6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cn1
InChIInChI=1S/C21H20FN5O/c1-13-7-17-16(12-26-21(17)25-9-13)8-15-4-5-18(27-20(15)22)23-10-14-3-6-19(28-2)24-11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyRTGVPSAXYOKKJK-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.01
Rot. Bonds6

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

6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52935811) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52935811
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cn1
InChIInChI=1S/C21H20FN5O/c1-13-7-17-16(12-26-21(17)25-9-13)8-15-4-5-18(27-20(15)22)23-10-14-3-6-19(28-2)24-11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyRTGVPSAXYOKKJK-UHFFFAOYSA-N
XLogP4.01
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52935811) is 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cn1.
What is the InChIKey of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is RTGVPSAXYOKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-13-7-17-16(12-26-21(17)25-9-13)8-15-4-5-18(27-20(15)22)23-10-14-3-6-19(28-2)24-11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 377.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52935811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).