(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

C22H22F2N4O — CID 67060649

IUPAC(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(NC(=O)[C@@H]2CC(F)CN2)C1
InChIInChI=1S/C22H22F2N4O/c23-17-4-1-14(2-5-17)15-3-6-21(16(9-15)11-25)28-8-7-19(13-28)27-22(29)20-10-18(24)12-26-20/h1-6,9,18-20,26H,7-8,10,12-13H2,(H,27,29)/t18?,19?,20-/m0/s1
InChIKeyWMEOEVSBKLIXNU-MHJFOBGBSA-N
MW396.44 g/mol
LogP2.76
Rot. Bonds4

About (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 67060649) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID67060649
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(NC(=O)[C@@H]2CC(F)CN2)C1
InChIInChI=1S/C22H22F2N4O/c23-17-4-1-14(2-5-17)15-3-6-21(16(9-15)11-25)28-8-7-19(13-28)27-22(29)20-10-18(24)12-26-20/h1-6,9,18-20,26H,7-8,10,12-13H2,(H,27,29)/t18?,19?,20-/m0/s1
InChIKeyWMEOEVSBKLIXNU-MHJFOBGBSA-N
XLogP2.76
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77219462
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598475
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77496241
2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
CID 67060424
CID 88967564
CID 88967564
2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
CID 67060466
N-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 77219560
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
2-amino-N-[1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
CID 75597941
1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054410

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 67060649) is (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is N#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(NC(=O)[C@@H]2CC(F)CN2)C1.
What is the InChIKey of (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WMEOEVSBKLIXNU-MHJFOBGBSA-N. The full InChI is InChI=1S/C22H22F2N4O/c23-17-4-1-14(2-5-17)15-3-6-21(16(9-15)11-25)28-8-7-19(13-28)27-22(29)20-10-18(24)12-26-20/h1-6,9,18-20,26H,7-8,10,12-13H2,(H,27,29)/t18?,19?,20-/m0/s1.
What are the key properties of (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 67060649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).