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

C20H17F2N5O — CID 52933062

IUPAC6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncccc34)c(F)n2)cc1F
InChIInChI=1S/C20H17F2N5O/c1-28-20-16(21)7-12(10-26-20)9-24-17-5-4-13(18(22)27-17)8-14-11-25-19-15(14)3-2-6-23-19/h2-7,10-11H,8-9H2,1H3,(H,23,25)(H,24,27)
InChIKeyUXHKMJQOVLBLFO-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.84
Rot. Bonds6

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

6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 52933062) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID52933062
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncccc34)c(F)n2)cc1F
InChIInChI=1S/C20H17F2N5O/c1-28-20-16(21)7-12(10-26-20)9-24-17-5-4-13(18(22)27-17)8-14-11-25-19-15(14)3-2-6-23-19/h2-7,10-11H,8-9H2,1H3,(H,23,25)(H,24,27)
InChIKeyUXHKMJQOVLBLFO-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-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 52933062) is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is COc1ncc(CNc2ccc(Cc3c[nH]c4ncccc34)c(F)n2)cc1F.
What is the InChIKey of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is UXHKMJQOVLBLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-28-20-16(21)7-12(10-26-20)9-24-17-5-4-13(18(22)27-17)8-14-11-25-19-15(14)3-2-6-23-19/h2-7,10-11H,8-9H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?
6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)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-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 52933062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).