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

C20H17F2N5O — CID 52935600

IUPAC6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(F)cc34)c(F)n2)cn1
InChIInChI=1S/C20H17F2N5O/c1-28-18-5-2-12(9-24-18)8-23-17-4-3-13(19(22)27-17)6-14-10-25-20-16(14)7-15(21)11-26-20/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,25,26)
InChIKeyWFKFRFWYVHBMNZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.84
Rot. Bonds6

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

6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine (PubChem CID 52935600) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine
PubChem CID52935600
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2ccc(Cc3c[nH]c4ncc(F)cc34)c(F)n2)cn1
InChIInChI=1S/C20H17F2N5O/c1-28-18-5-2-12(9-24-18)8-23-17-4-3-13(19(22)27-17)6-14-10-25-20-16(14)7-15(21)11-26-20/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,25,26)
InChIKeyWFKFRFWYVHBMNZ-UHFFFAOYSA-N
XLogP3.84
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.84
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-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine (CID 52935600) is 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine is COc1ccc(CNc2ccc(Cc3c[nH]c4ncc(F)cc34)c(F)n2)cn1.
What is the InChIKey of 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The InChIKey is WFKFRFWYVHBMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-28-18-5-2-12(9-24-18)8-23-17-4-3-13(19(22)27-17)6-14-10-25-20-16(14)7-15(21)11-26-20/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 381.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 52935600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).