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

C21H19F2N5O — CID 52935814

IUPAC6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cc1F
InChIInChI=1S/C21H19F2N5O/c1-12-5-16-15(11-26-20(16)25-8-12)7-14-3-4-18(28-19(14)23)24-9-13-6-17(22)21(29-2)27-10-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyATVCIHHAAFGWEH-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.15
Rot. Bonds6

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

6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52935814) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-fluoro-N-[(5-fluoro-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-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52935814
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cc1F
InChIInChI=1S/C21H19F2N5O/c1-12-5-16-15(11-26-20(16)25-8-12)7-14-3-4-18(28-19(14)23)24-9-13-6-17(22)21(29-2)27-10-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyATVCIHHAAFGWEH-UHFFFAOYSA-N
XLogP4.15
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.15
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-[(5-fluoro-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-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52935814) is 6-fluoro-N-[(5-fluoro-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-[(5-fluoro-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-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cc1F.
What is the InChIKey of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is ATVCIHHAAFGWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-12-5-16-15(11-26-20(16)25-8-12)7-14-3-4-18(28-19(14)23)24-9-13-6-17(22)21(29-2)27-10-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(5-fluoro-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 395.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(5-fluoro-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 52935814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).