N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide

C22H27FN4O5S — CID 90735769

IUPACN-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide
SMILESC=CC1CC1(NC(=O)C1CCCN1C(=O)CNc1ccc(F)cc1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H27FN4O5S/c1-2-14-12-22(14,21(30)26-33(31,32)17-9-10-17)25-20(29)18-4-3-11-27(18)19(28)13-24-16-7-5-15(23)6-8-16/h2,5-8,14,17-18,24H,1,3-4,9-13H2,(H,25,29)(H,26,30)
InChIKeyZYRVQMWDDDKHFY-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.90
Rot. Bonds9

About N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 90735769) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide
PubChem CID90735769
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC NameN-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide
SMILESC=CC1CC1(NC(=O)C1CCCN1C(=O)CNc1ccc(F)cc1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H27FN4O5S/c1-2-14-12-22(14,21(30)26-33(31,32)17-9-10-17)25-20(29)18-4-3-11-27(18)19(28)13-24-16-7-5-15(23)6-8-16/h2,5-8,14,17-18,24H,1,3-4,9-13H2,(H,25,29)(H,26,30)
InChIKeyZYRVQMWDDDKHFY-UHFFFAOYSA-N
XLogP0.90
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 70831634
cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
CID 91604607
ethane;(2S)-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide;molecular hydrogen
CID 143897546
tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
CID 89192668
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075
tert-butyl N-[2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluorocyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70301160
(2S,4R)-1-(2-aminoacetyl)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 70320817
tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
CID 123710524
tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 91028099
6-(3-chlorophenoxy)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 74389865
(3R)-6-(3-chlorophenoxy)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-[(2S)-2-(4-fluoroanilino)-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25129915

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide (CID 90735769) is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CCCN1C(=O)CNc1ccc(F)cc1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZYRVQMWDDDKHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-2-14-12-22(14,21(30)26-33(31,32)17-9-10-17)25-20(29)18-4-3-11-27(18)19(28)13-24-16-7-5-15(23)6-8-16/h2,5-8,14,17-18,24H,1,3-4,9-13H2,(H,25,29)(H,26,30).
What are the key properties of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide?
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90735769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).