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

C20H16BrF2N5O — CID 52934254

IUPAC5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)c(F)n2)cc1F
InChIInChI=1S/C20H16BrF2N5O/c1-29-20-16(22)4-11(8-27-20)7-24-17-3-2-12(18(23)28-17)5-13-9-25-19-15(13)6-14(21)10-26-19/h2-4,6,8-10H,5,7H2,1H3,(H,24,28)(H,25,26)
InChIKeySNXNUPOGKSQNAE-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.61
Rot. Bonds6

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

5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine (PubChem CID 52934254) has the molecular formula C20H16BrF2N5O and a molecular weight of 460.28 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine
PubChem CID52934254
Molecular FormulaC20H16BrF2N5O
Molecular Weight460.28 g/mol
Exact Mass459.05
IUPAC Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine
SMILESCOc1ncc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)c(F)n2)cc1F
InChIInChI=1S/C20H16BrF2N5O/c1-29-20-16(22)4-11(8-27-20)7-24-17-3-2-12(18(23)28-17)5-13-9-25-19-15(13)6-14(21)10-26-19/h2-4,6,8-10H,5,7H2,1H3,(H,24,28)(H,25,26)
InChIKeySNXNUPOGKSQNAE-UHFFFAOYSA-N
XLogP4.61
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.61
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 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine (CID 52934254) is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine is COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)c(F)n2)cc1F.
What is the InChIKey of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
The InChIKey is SNXNUPOGKSQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N5O/c1-29-20-16(22)4-11(8-27-20)7-24-17-3-2-12(18(23)28-17)5-13-9-25-19-15(13)6-14(21)10-26-19/h2-4,6,8-10H,5,7H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine?
5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 460.28 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-fluoro-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 52934254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).