2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide

C25H22N4O4 — CID 138722523

IUPAC2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N1C[C@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C25H22N4O4/c1-2-23(30)29-15-20-21(29)14-28(20)22-13-12-19(24(26)31)25(27-22)33-18-10-8-17(9-11-18)32-16-6-4-3-5-7-16/h2-13,20-21H,1,14-15H2,(H2,26,31)/t20-,21?/m0/s1
InChIKeyGFZPGYPQKGIKKX-BGERDNNASA-N
MW442.48 g/mol
LogP3.35
Rot. Bonds7

About 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide

2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide (PubChem CID 138722523) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide
PubChem CID138722523
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N1C[C@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C25H22N4O4/c1-2-23(30)29-15-20-21(29)14-28(20)22-13-12-19(24(26)31)25(27-22)33-18-10-8-17(9-11-18)32-16-6-4-3-5-7-16/h2-13,20-21H,1,14-15H2,(H2,26,31)/t20-,21?/m0/s1
InChIKeyGFZPGYPQKGIKKX-BGERDNNASA-N
XLogP3.35
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 122534313
6-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118043277
6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 144835741
6-[3-(3-methylbut-2-enoyl)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118043181
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
6-chloro-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118038351
6-[4-(1-amino-2-oxobut-3-enyl)phenyl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 174944416
2-[4-(4-methylphenoxy)phenoxy]-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 118038357
tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 118043280
6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide
CID 174820378
2-(4-phenoxyphenoxy)-5-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 146929608
(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118038069

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide (CID 138722523) is 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide is C=CC(=O)N1C[C@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide?
The InChIKey is GFZPGYPQKGIKKX-BGERDNNASA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-23(30)29-15-20-21(29)14-28(20)22-13-12-19(24(26)31)25(27-22)33-18-10-8-17(9-11-18)32-16-6-4-3-5-7-16/h2-13,20-21H,1,14-15H2,(H2,26,31)/t20-,21?/m0/s1.
What are the key properties of 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide?
2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenoxy)-6-[(1S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138722523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).