(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

C21H17F4N5O3 — CID 146226307

IUPAC(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cncc(F)c2)n1
InChIInChI=1S/C21H17F4N5O3/c1-11-16(10-27-19(11)31)20(32)28-18-7-17(30(29-18)14-6-13(22)8-26-9-14)12-3-2-4-15(5-12)33-21(23,24)25/h2-9,11,16H,10H2,1H3,(H,27,31)(H,28,29,32)/t11-,16+/m1/s1
InChIKeyBIZQKHIFUYUTIX-BZNIZROVSA-N
MW463.39 g/mol
LogP3.29
Rot. Bonds5

About (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 146226307) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID146226307
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cncc(F)c2)n1
InChIInChI=1S/C21H17F4N5O3/c1-11-16(10-27-19(11)31)20(32)28-18-7-17(30(29-18)14-6-13(22)8-26-9-14)12-3-2-4-15(5-12)33-21(23,24)25/h2-9,11,16H,10H2,1H3,(H,27,31)(H,28,29,32)/t11-,16+/m1/s1
InChIKeyBIZQKHIFUYUTIX-BZNIZROVSA-N
XLogP3.29
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 146226307) is (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cncc(F)c2)n1.
What is the InChIKey of (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BIZQKHIFUYUTIX-BZNIZROVSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c1-11-16(10-27-19(11)31)20(32)28-18-7-17(30(29-18)14-6-13(22)8-26-9-14)12-3-2-4-15(5-12)33-21(23,24)25/h2-9,11,16H,10H2,1H3,(H,27,31)(H,28,29,32)/t11-,16+/m1/s1.
What are the key properties of (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 146226307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).