3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide

C26H25FN4O2 — CID 46235880

IUPAC3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccnc2[nH]ccc12)N1CCCC(Cc2cccc(Oc3ccc(F)cc3)c2)C1
InChIInChI=1S/C26H25FN4O2/c27-20-6-8-21(9-7-20)33-22-5-1-3-18(16-22)15-19-4-2-14-31(17-19)26(32)30-24-11-13-29-25-23(24)10-12-28-25/h1,3,5-13,16,19H,2,4,14-15,17H2,(H2,28,29,30,32)
InChIKeyOAUUQFNGVPSJKB-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.98
Rot. Bonds5

About 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide

3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide (PubChem CID 46235880) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide
PubChem CID46235880
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccnc2[nH]ccc12)N1CCCC(Cc2cccc(Oc3ccc(F)cc3)c2)C1
InChIInChI=1S/C26H25FN4O2/c27-20-6-8-21(9-7-20)33-22-5-1-3-18(16-22)15-19-4-2-14-31(17-19)26(32)30-24-11-13-29-25-23(24)10-12-28-25/h1,3,5-13,16,19H,2,4,14-15,17H2,(H2,28,29,30,32)
InChIKeyOAUUQFNGVPSJKB-UHFFFAOYSA-N
XLogP5.98
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

(4-fluorophenyl)-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)piperidin-1-yl]methanone
CID 127245013
pyridin-2-yl-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)piperidin-1-yl]methanone
CID 175652168
3-benzyl-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 126768823
3-butyl-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxamide
CID 146641878
(3S)-N-[3-(ethylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 97444795
N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidine-1-carboxamide
CID 130431496
2-(4-fluorophenoxy)-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 124995942
1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 118193816
N-(5-fluoro-2-phenoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 110929977
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150892

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide?
The IUPAC name of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide (CID 46235880) is 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide is O=C(Nc1ccnc2[nH]ccc12)N1CCCC(Cc2cccc(Oc3ccc(F)cc3)c2)C1.
What is the InChIKey of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide?
The InChIKey is OAUUQFNGVPSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-20-6-8-21(9-7-20)33-22-5-1-3-18(16-22)15-19-4-2-14-31(17-19)26(32)30-24-11-13-29-25-23(24)10-12-28-25/h1,3,5-13,16,19H,2,4,14-15,17H2,(H2,28,29,30,32).
What are the key properties of 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide?
3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 46235880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).