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

C21H19F2N5O2 — CID 52933297

IUPAC6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4cnc(OC)c(F)c4)nc3F)c2c1
InChIInChI=1S/C21H19F2N5O2/c1-29-15-7-16-14(10-25-20(16)26-11-15)6-13-3-4-18(28-19(13)23)24-8-12-5-17(22)21(30-2)27-9-12/h3-5,7,9-11H,6,8H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyRITBMGIDJOJLQM-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.85
Rot. Bonds7

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

6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 52933297) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID52933297
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4cnc(OC)c(F)c4)nc3F)c2c1
InChIInChI=1S/C21H19F2N5O2/c1-29-15-7-16-14(10-25-20(16)26-11-15)6-13-3-4-18(28-19(13)23)24-8-12-5-17(22)21(30-2)27-9-12/h3-5,7,9-11H,6,8H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyRITBMGIDJOJLQM-UHFFFAOYSA-N
XLogP3.85
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 52933297) is 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-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-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1cnc2[nH]cc(Cc3ccc(NCc4cnc(OC)c(F)c4)nc3F)c2c1.
What is the InChIKey of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is RITBMGIDJOJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-29-15-7-16-14(10-25-20(16)26-11-15)6-13-3-4-18(28-19(13)23)24-8-12-5-17(22)21(30-2)27-9-12/h3-5,7,9-11H,6,8H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 411.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 52933297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).