(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

C17H17F2N3O3 — CID 124563530

IUPAC(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CC(=O)N(c3cc(F)cc(F)c3)C2)CCOCC1
InChIInChI=1S/C17H17F2N3O3/c18-12-6-13(19)8-14(7-12)22-9-11(5-15(22)23)16(24)21-17(10-20)1-3-25-4-2-17/h6-8,11H,1-5,9H2,(H,21,24)/t11-/m0/s1
InChIKeyVXDCZYNPPGZLLT-NSHDSACASA-N
MW349.34 g/mol
LogP1.51
Rot. Bonds3

About (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 124563530) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID124563530
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CC(=O)N(c3cc(F)cc(F)c3)C2)CCOCC1
InChIInChI=1S/C17H17F2N3O3/c18-12-6-13(19)8-14(7-12)22-9-11(5-15(22)23)16(24)21-17(10-20)1-3-25-4-2-17/h6-8,11H,1-5,9H2,(H,21,24)/t11-/m0/s1
InChIKeyVXDCZYNPPGZLLT-NSHDSACASA-N
XLogP1.51
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1-cyanocyclopentyl)-5-oxopyrrolidine-3-carboxamide
CID 154774723
(3R)-N-(1-cyanocyclopentyl)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95576802
(3S)-N-(1-cyanocyclopentyl)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95576803
N-(1-cyanocyclopentyl)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 56797035
(3R)-N-(1-cyanocyclohexyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97011463
1-(3,5-difluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55997866
2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 125150470
1-(2-chlorophenyl)-N-[4-(4-fluorophenyl)oxan-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 86897729
1-(3,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943708
1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 86961594
(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895433
(3R)-N-(3,5-difluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350735

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 124563530) is (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is N#CC1(NC(=O)[C@H]2CC(=O)N(c3cc(F)cc(F)c3)C2)CCOCC1.
What is the InChIKey of (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VXDCZYNPPGZLLT-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-12-6-13(19)8-14(7-12)22-9-11(5-15(22)23)16(24)21-17(10-20)1-3-25-4-2-17/h6-8,11H,1-5,9H2,(H,21,24)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 349.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124563530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).