N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C23H20FN5O2 — CID 66908166

IUPACN-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(c1cc2cccnc2[nH]1)N(Cc1ccc(F)cc1)c1ccc(N2CC(O)C2)nc1
InChIInChI=1S/C23H20FN5O2/c24-17-5-3-15(4-6-17)12-29(18-7-8-21(26-11-18)28-13-19(30)14-28)23(31)20-10-16-2-1-9-25-22(16)27-20/h1-11,19,30H,12-14H2,(H,25,27)
InChIKeyPHNCSHPVNILLMZ-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.12
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 66908166) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID66908166
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(c1cc2cccnc2[nH]1)N(Cc1ccc(F)cc1)c1ccc(N2CC(O)C2)nc1
InChIInChI=1S/C23H20FN5O2/c24-17-5-3-15(4-6-17)12-29(18-7-8-21(26-11-18)28-13-19(30)14-28)23(31)20-10-16-2-1-9-25-22(16)27-20/h1-11,19,30H,12-14H2,(H,25,27)
InChIKeyPHNCSHPVNILLMZ-UHFFFAOYSA-N
XLogP3.12
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 66908166) is N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(c1cc2cccnc2[nH]1)N(Cc1ccc(F)cc1)c1ccc(N2CC(O)C2)nc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is PHNCSHPVNILLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-17-5-3-15(4-6-17)12-29(18-7-8-21(26-11-18)28-13-19(30)14-28)23(31)20-10-16-2-1-9-25-22(16)27-20/h1-11,19,30H,12-14H2,(H,25,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 66908166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).