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

C21H16F5N5O3 — CID 139570167

IUPAC(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2cncc(F)c2)n1
InChIInChI=1S/C21H16F5N5O3/c1-10-16(9-28-19(10)32)20(33)29-18-6-17(31(30-18)14-4-13(23)7-27-8-14)11-2-12(22)5-15(3-11)34-21(24,25)26/h2-8,10,16H,9H2,1H3,(H,28,32)(H,29,30,33)/t10-,16+/m1/s1
InChIKeyLZWSFAOOXQPZDA-HWPZZCPQSA-N
MW481.38 g/mol
LogP3.43
Rot. Bonds5

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

(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 139570167) has the molecular formula C21H16F5N5O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(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-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID139570167
Molecular FormulaC21H16F5N5O3
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(F)(F)F)c2)n(-c2cncc(F)c2)n1
InChIInChI=1S/C21H16F5N5O3/c1-10-16(9-28-19(10)32)20(33)29-18-6-17(31(30-18)14-4-13(23)7-27-8-14)11-2-12(22)5-15(3-11)34-21(24,25)26/h2-8,10,16H,9H2,1H3,(H,28,32)(H,29,30,33)/t10-,16+/m1/s1
InChIKeyLZWSFAOOXQPZDA-HWPZZCPQSA-N
XLogP3.43
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.43
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-fluoro-5-(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-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 139570167) is (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(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-fluoro-5-(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-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(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-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LZWSFAOOXQPZDA-HWPZZCPQSA-N. The full InChI is InChI=1S/C21H16F5N5O3/c1-10-16(9-28-19(10)32)20(33)29-18-6-17(31(30-18)14-4-13(23)7-27-8-14)11-2-12(22)5-15(3-11)34-21(24,25)26/h2-8,10,16H,9H2,1H3,(H,28,32)(H,29,30,33)/t10-,16+/m1/s1.
What are the key properties of (3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-[1-(5-fluoro-3-pyridinyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 481.38 g/mol, XLogP of 3.43, 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-fluoro-5-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 139570167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).