N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H20F4N4O3S — CID 123995464

IUPACN-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC#Cc1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N4O3S/c1-2-16-13-30-21(17-5-10-23(31-14-17)25(27,28)29)12-18(16)15-32-24(34)22-4-3-11-33(22)37(35,36)20-8-6-19(26)7-9-20/h1,5-10,12-14,22H,3-4,11,15H2,(H,32,34)
InChIKeyUUUQVGURUAZOJQ-UHFFFAOYSA-N
MW532.52 g/mol
LogP3.75
Rot. Bonds6

About N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 123995464) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID123995464
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC NameN-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC#Cc1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N4O3S/c1-2-16-13-30-21(17-5-10-23(31-14-17)25(27,28)29)12-18(16)15-32-24(34)22-4-3-11-33(22)37(35,36)20-8-6-19(26)7-9-20/h1,5-10,12-14,22H,3-4,11,15H2,(H,32,34)
InChIKeyUUUQVGURUAZOJQ-UHFFFAOYSA-N
XLogP3.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 135341254
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826755
1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 123710348
(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 139564098
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139563998
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122514862
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 153084234
(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019992
N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193867
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 123960896

Frequently Asked Questions

What is the IUPAC name of N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 123995464) is N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is C#Cc1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UUUQVGURUAZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c1-2-16-13-30-21(17-5-10-23(31-14-17)25(27,28)29)12-18(16)15-32-24(34)22-4-3-11-33(22)37(35,36)20-8-6-19(26)7-9-20/h1,5-10,12-14,22H,3-4,11,15H2,(H,32,34).
What are the key properties of N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-ethynyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123995464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).