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

C21H19F2N5O — CID 177372354

IUPAC6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIInChI=1S/C21H19F2N5O/c1-12-7-16-15(11-26-20(16)25-9-12)8-13-4-6-18(28-19(13)23)24-10-14-3-5-17(22)27-21(14)29-2/h3-7,9,11H,8,10H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyNVLLVQNRIGNKPZ-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.15
Rot. Bonds6

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

6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 177372354) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID177372354
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIInChI=1S/C21H19F2N5O/c1-12-7-16-15(11-26-20(16)25-9-12)8-13-4-6-18(28-19(13)23)24-10-14-3-5-17(22)27-21(14)29-2/h3-7,9,11H,8,10H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyNVLLVQNRIGNKPZ-UHFFFAOYSA-N
XLogP4.15
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.15
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-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 177372354) is 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1.
What is the InChIKey of 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is NVLLVQNRIGNKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-12-7-16-15(11-26-20(16)25-9-12)8-13-4-6-18(28-19(13)23)24-10-14-3-5-17(22)27-21(14)29-2/h3-7,9,11H,8,10H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 395.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(6-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 177372354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).