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

C22H16F7N5O3 — CID 139570271

IUPAC(3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)c2)n1
InChIInChI=1S/C22H16F7N5O3/c1-10-16(9-31-19(10)35)20(36)32-18-6-17(11-2-13(23)5-15(3-11)37-22(27,28)29)34(33-18)14-4-12(7-30-8-14)21(24,25)26/h2-8,10,16H,9H2,1H3,(H,31,35)(H,32,33,36)/t10-,16+/m1/s1
InChIKeyXMCUVQCYFFRBOT-HWPZZCPQSA-N
MW531.39 g/mol
LogP4.31
Rot. Bonds5

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

(3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 139570271) has the molecular formula C22H16F7N5O3 and a molecular weight of 531.39 g/mol. Its IUPAC name is (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID139570271
Molecular FormulaC22H16F7N5O3
Molecular Weight531.39 g/mol
Exact Mass531.11
IUPAC Name(3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)c2)n1
InChIInChI=1S/C22H16F7N5O3/c1-10-16(9-31-19(10)35)20(36)32-18-6-17(11-2-13(23)5-15(3-11)37-22(27,28)29)34(33-18)14-4-12(7-30-8-14)21(24,25)26/h2-8,10,16H,9H2,1H3,(H,31,35)(H,32,33,36)/t10-,16+/m1/s1
InChIKeyXMCUVQCYFFRBOT-HWPZZCPQSA-N
XLogP4.31
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 139570271) is (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)c2)n1.
What is the InChIKey of (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XMCUVQCYFFRBOT-HWPZZCPQSA-N. The full InChI is InChI=1S/C22H16F7N5O3/c1-10-16(9-31-19(10)35)20(36)32-18-6-17(11-2-13(23)5-15(3-11)37-22(27,28)29)34(33-18)14-4-12(7-30-8-14)21(24,25)26/h2-8,10,16H,9H2,1H3,(H,31,35)(H,32,33,36)/t10-,16+/m1/s1.
What are the key properties of (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 531.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 139570271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).