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

C21H16F5N5O — CID 67207690

IUPAC6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(C(c3c[nH]c4ncccc34)C(F)(F)F)c(F)n2)cc1F
InChIInChI=1S/C21H16F5N5O/c1-32-20-15(22)7-11(9-30-20)8-28-16-5-4-13(18(23)31-16)17(21(24,25)26)14-10-29-19-12(14)3-2-6-27-19/h2-7,9-10,17H,8H2,1H3,(H,27,29)(H,28,31)
InChIKeyHAKHTLMDGILITD-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.95
Rot. Bonds6

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

6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine (PubChem CID 67207690) has the molecular formula C21H16F5N5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine
PubChem CID67207690
Molecular FormulaC21H16F5N5O
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(C(c3c[nH]c4ncccc34)C(F)(F)F)c(F)n2)cc1F
InChIInChI=1S/C21H16F5N5O/c1-32-20-15(22)7-11(9-30-20)8-28-16-5-4-13(18(23)31-16)17(21(24,25)26)14-10-29-19-12(14)3-2-6-27-19/h2-7,9-10,17H,8H2,1H3,(H,27,29)(H,28,31)
InChIKeyHAKHTLMDGILITD-UHFFFAOYSA-N
XLogP4.95
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.95
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-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine (CID 67207690) is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine is COc1ncc(CNc2ccc(C(c3c[nH]c4ncccc34)C(F)(F)F)c(F)n2)cc1F.
What is the InChIKey of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine?
The InChIKey is HAKHTLMDGILITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O/c1-32-20-15(22)7-11(9-30-20)8-28-16-5-4-13(18(23)31-16)17(21(24,25)26)14-10-29-19-12(14)3-2-6-27-19/h2-7,9-10,17H,8H2,1H3,(H,27,29)(H,28,31).
What are the key properties of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine?
6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine has a molecular weight of 449.38 g/mol, XLogP of 4.95, 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-[2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 67207690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).