2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide

C25H24N4O4 — CID 118043226

IUPAC2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H24N4O4/c1-2-23(30)29-15-14-17(16-29)27-22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,28)/t17-/m0/s1
InChIKeyMFATYZSMVUHWMA-KRWDZBQOSA-N
MW444.49 g/mol
LogP3.96
Rot. Bonds8

About 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide

2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 118043226) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID118043226
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide
SMILESC=CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H24N4O4/c1-2-23(30)29-15-14-17(16-29)27-22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,28)/t17-/m0/s1
InChIKeyMFATYZSMVUHWMA-KRWDZBQOSA-N
XLogP3.96
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

BTK inhibitor 16 [PMID: 30122225]
CID 122513214
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038535
N-[1-(3-aminopropanoyl)piperidin-4-yl]-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
CID 49820657
N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
CID 66818555
2-(4-Phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
CID 118038146
6-(4-Acryloylpiperazin-1-yl)-2-(4-phenoxyphenoxy)nicotinamide
CID 118038175
6-(8-Acryloyl-3,8-diaza-bicyclo[3.2.1]oct-3-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038298
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenylamino)-nicotinamide
CID 118038480
(R)-3-Acryloylamino-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039156
6-((R)-1-Acryloyl-pyrrolidin-3-ylamino)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118043177
6-((1R,4R)-5-Acryloyl-2,5-diaza-bicyclo[2.2.1]hept-2-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 122513222
3-(Acryloylamino-methyl)-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039033

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide (CID 118043226) is 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide is C=CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is MFATYZSMVUHWMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-2-23(30)29-15-14-17(16-29)27-22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide?
2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenoxy)-6-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 118043226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).