3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C23H21F2N5O2 — CID 58258955

IUPAC3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4cnc(OC)c(F)c4)nc3F)c2c1
InChIInChI=1S/C23H21F2N5O2/c1-26-22(31)16-9-18-15(11-27-21(18)28-12-16)8-14-4-6-17(30-20(14)25)5-3-13-7-19(24)23(32-2)29-10-13/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyXRANDLGIVLOIEQ-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.38
Rot. Bonds7

About 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 58258955) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID58258955
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4cnc(OC)c(F)c4)nc3F)c2c1
InChIInChI=1S/C23H21F2N5O2/c1-26-22(31)16-9-18-15(11-27-21(18)28-12-16)8-14-4-6-17(30-20(14)25)5-3-13-7-19(24)23(32-2)29-10-13/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyXRANDLGIVLOIEQ-UHFFFAOYSA-N
XLogP3.38
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.38
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 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 58258955) is 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4cnc(OC)c(F)c4)nc3F)c2c1.
What is the InChIKey of 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XRANDLGIVLOIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-26-22(31)16-9-18-15(11-27-21(18)28-12-16)8-14-4-6-17(30-20(14)25)5-3-13-7-19(24)23(32-2)29-10-13/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 58258955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).