(3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

C23H28F2N4O3 — CID 89476679

IUPAC(3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2C2CCOCC2)c1
InChIInChI=1S/C23H28F2N4O3/c1-3-23(24,25)16-6-4-5-15(11-16)19-12-20(28-29(19)17-7-9-32-10-8-17)27-22(31)18-13-26-21(30)14(18)2/h4-6,11-12,14,17-18H,3,7-10,13H2,1-2H3,(H,26,30)(H,27,28,31)/t14-,18+/m1/s1
InChIKeyJOYHBLDRACAHMY-KDOFPFPSSA-N
MW446.50 g/mol
LogP3.72
Rot. Bonds6

About (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

(3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476679) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID89476679
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name(3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2C2CCOCC2)c1
InChIInChI=1S/C23H28F2N4O3/c1-3-23(24,25)16-6-4-5-15(11-16)19-12-20(28-29(19)17-7-9-32-10-8-17)27-22(31)18-13-26-21(30)14(18)2/h4-6,11-12,14,17-18H,3,7-10,13H2,1-2H3,(H,26,30)(H,27,28,31)/t14-,18+/m1/s1
InChIKeyJOYHBLDRACAHMY-KDOFPFPSSA-N
XLogP3.72
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-N-[5-(3-tert-butylphenyl)-1-(2-chlorophenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 90657009
(3R)-N-[1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 162563463
(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476636
(3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 170052467
(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 170051050
(3S)-5-oxo-N-[5-(3-propylphenyl)-1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90656984
(3R,4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-pyrazin-2-ylpyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 146226309
(3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 170052516
2-methyl-5-oxo-N-[1-phenyl-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476717
(3R)-5-oxo-N-[1-phenyl-5-[3-(3,3,3-trifluoropropoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90657001
(3R)-N-[1-(2-fluorophenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 90656989
(3S)-N-[1-(3-hydroxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476601

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 89476679) is (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2C2CCOCC2)c1.
What is the InChIKey of (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JOYHBLDRACAHMY-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-3-23(24,25)16-6-4-5-15(11-16)19-12-20(28-29(19)17-7-9-32-10-8-17)27-22(31)18-13-26-21(30)14(18)2/h4-6,11-12,14,17-18H,3,7-10,13H2,1-2H3,(H,26,30)(H,27,28,31)/t14-,18+/m1/s1.
What are the key properties of (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[5-[3-(1,1-difluoropropyl)phenyl]-1-(oxan-4-yl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).