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

C21H16F5N5O — CID 52933540

IUPAC6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C(F)(F)F)cc34)c(F)n2)cc1F
InChIInChI=1S/C21H16F5N5O/c1-32-20-16(22)4-11(8-30-20)7-27-17-3-2-12(18(23)31-17)5-13-9-28-19-15(13)6-14(10-29-19)21(24,25)26/h2-4,6,8-10H,5,7H2,1H3,(H,27,31)(H,28,29)
InChIKeyQYLNYSKRQDLKES-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.86
Rot. Bonds6

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

6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (PubChem CID 52933540) 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-[[5-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
PubChem CID52933540
Molecular FormulaC21H16F5N5O
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C(F)(F)F)cc34)c(F)n2)cc1F
InChIInChI=1S/C21H16F5N5O/c1-32-20-16(22)4-11(8-30-20)7-27-17-3-2-12(18(23)31-17)5-13-9-28-19-15(13)6-14(10-29-19)21(24,25)26/h2-4,6,8-10H,5,7H2,1H3,(H,27,31)(H,28,29)
InChIKeyQYLNYSKRQDLKES-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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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-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine (CID 52933540) is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C(F)(F)F)cc34)c(F)n2)cc1F.
What is the InChIKey of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
The InChIKey is QYLNYSKRQDLKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O/c1-32-20-16(22)4-11(8-30-20)7-27-17-3-2-12(18(23)31-17)5-13-9-28-19-15(13)6-14(10-29-19)21(24,25)26/h2-4,6,8-10H,5,7H2,1H3,(H,27,31)(H,28,29).
What are the key properties of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine?
6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine has a molecular weight of 449.38 g/mol, XLogP of 4.86, 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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 52933540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).