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

C21H19ClFN5O2 — CID 87307479

IUPAC6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4cc(F)cnc4OC)nc3Cl)c2c1
InChIInChI=1S/C21H19ClFN5O2/c1-29-16-7-17-13(8-25-20(17)26-11-16)5-12-3-4-18(28-19(12)22)24-9-14-6-15(23)10-27-21(14)30-2/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyUOFFDONHLFMIKM-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.37
Rot. Bonds7

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

6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 87307479) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID87307479
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3ccc(NCc4cc(F)cnc4OC)nc3Cl)c2c1
InChIInChI=1S/C21H19ClFN5O2/c1-29-16-7-17-13(8-25-20(17)26-11-16)5-12-3-4-18(28-19(12)22)24-9-14-6-15(23)10-27-21(14)30-2/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyUOFFDONHLFMIKM-UHFFFAOYSA-N
XLogP4.37
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.37
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-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 87307479) is 6-chloro-N-[(5-fluoro-2-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-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1cnc2[nH]cc(Cc3ccc(NCc4cc(F)cnc4OC)nc3Cl)c2c1.
What is the InChIKey of 6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is UOFFDONHLFMIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-29-16-7-17-13(8-25-20(17)26-11-16)5-12-3-4-18(28-19(12)22)24-9-14-6-15(23)10-27-21(14)30-2/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 427.87 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 87307479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).