2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide

C21H20FN5O4 — CID 154807163

IUPAC2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide
SMILESN#Cc1cccc(COc2ccc(NC(=O)C(=O)N3CCC(NC(N)=O)C3)cc2F)c1
InChIInChI=1S/C21H20FN5O4/c22-17-9-15(4-5-18(17)31-12-14-3-1-2-13(8-14)10-23)25-19(28)20(29)27-7-6-16(11-27)26-21(24)30/h1-5,8-9,16H,6-7,11-12H2,(H,25,28)(H3,24,26,30)
InChIKeyJPBLNNNOBOPSPH-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.48
Rot. Bonds5

About 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide

2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide (PubChem CID 154807163) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide
PubChem CID154807163
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide
SMILESN#Cc1cccc(COc2ccc(NC(=O)C(=O)N3CCC(NC(N)=O)C3)cc2F)c1
InChIInChI=1S/C21H20FN5O4/c22-17-9-15(4-5-18(17)31-12-14-3-1-2-13(8-14)10-23)25-19(28)20(29)27-7-6-16(11-27)26-21(24)30/h1-5,8-9,16H,6-7,11-12H2,(H,25,28)(H3,24,26,30)
InChIKeyJPBLNNNOBOPSPH-UHFFFAOYSA-N
XLogP1.48
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-6-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 166273150
3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
CID 97212911
4-[[2-[3-chloro-4-[(3-cyanophenyl)methoxy]anilino]-2-oxoethyl]amino]benzamide
CID 154832712
3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile
CID 167821304
N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449764
2-(cyclopropylmethylamino)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 119773636
4-N-[3-[(3-cyanophenyl)methoxy]phenyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55765767
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 95599713
(3R,5R)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-3,5-dimethyl-4-oxopiperidine-1-carboxamide
CID 136583840
3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
CID 167982038
N-[3-[(3-cyanophenyl)methoxy]phenyl]morpholine-4-carboxamide
CID 47042118

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide?
The IUPAC name of 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide (CID 154807163) is 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide?
The canonical SMILES for 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide is N#Cc1cccc(COc2ccc(NC(=O)C(=O)N3CCC(NC(N)=O)C3)cc2F)c1.
What is the InChIKey of 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide?
The InChIKey is JPBLNNNOBOPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-17-9-15(4-5-18(17)31-12-14-3-1-2-13(8-14)10-23)25-19(28)20(29)27-7-6-16(11-27)26-21(24)30/h1-5,8-9,16H,6-7,11-12H2,(H,25,28)(H3,24,26,30).
What are the key properties of 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide?
2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide has a molecular weight of 425.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide is sourced from PubChem (CID 154807163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).