N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide

C22H24ClFN4O3 — CID 155264540

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
SMILESC=C(CCNC(=O)c1ccc(N2CCCC2)cn1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H24ClFN4O3/c1-15(27-21(29)14-31-17-5-6-18(23)19(24)12-17)8-9-25-22(30)20-7-4-16(13-26-20)28-10-2-3-11-28/h4-7,12-13H,1-3,8-11,14H2,(H,25,30)(H,27,29)
InChIKeyGVYJHRXTPJCBMK-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.30
Rot. Bonds9

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide (PubChem CID 155264540) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
PubChem CID155264540
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide
SMILESC=C(CCNC(=O)c1ccc(N2CCCC2)cn1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H24ClFN4O3/c1-15(27-21(29)14-31-17-5-6-18(23)19(24)12-17)8-9-25-22(30)20-7-4-16(13-26-20)28-10-2-3-11-28/h4-7,12-13H,1-3,8-11,14H2,(H,25,30)(H,27,29)
InChIKeyGVYJHRXTPJCBMK-UHFFFAOYSA-N
XLogP3.30
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]pyridine-2-carboxamide
CID 2988519
N-(2-{[(2-chlorophenoxy)acetyl]amino}ethyl)-6-methylpyridine-3-carboxamide
CID 6498630
N-(3-{[(4-chlorophenoxy)acetyl]amino}propyl)-6-methylpyridine-3-carboxamide
CID 6498662
5-[(4-chlorophenoxy)methyl]-N-(2-pyridinylmethyl)-2-furamide
CID 726955
Pyridine-2-carboxylic acid N'-[2-(4-chloro-phenoxy)-acetyl]-hydrazide
CID 793931
4-[2-(4-Chloro-phenoxy)-acetylamino]-N-pyridin-3-ylmethyl-benzamide
CID 1150809
N-{3-[2-(4-Chloro-phenoxy)-acetylamino]-propyl}-nicotinamide
CID 2988361
N-{3-[2-(4-Chloro-3-methyl-phenoxy)-acetylamino]-propyl}-6-methyl-nicotinamide
CID 6498673
N-[3-[[2-(2-chlorophenoxy)acetyl]amino]propyl]pyridine-2-carboxamide
CID 2987774
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]pyridine-2-carboxamide
CID 2992751
N-(3-{[(4-chlorophenoxy)acetyl]amino}propyl)pyrazine-2-carboxamide
CID 6498597
N-(2-{[(4-chlorophenoxy)acetyl]amino}ethyl)-6-methylpyridine-3-carboxamide
CID 6498631

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide (CID 155264540) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide is C=C(CCNC(=O)c1ccc(N2CCCC2)cn1)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide?
The InChIKey is GVYJHRXTPJCBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-15(27-21(29)14-31-17-5-6-18(23)19(24)12-17)8-9-25-22(30)20-7-4-16(13-26-20)28-10-2-3-11-28/h4-7,12-13H,1-3,8-11,14H2,(H,25,30)(H,27,29).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide has a molecular weight of 446.91 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5-pyrrolidin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 155264540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).