4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile

C25H19F5N4O3S — CID 153084234

IUPAC4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
SMILESN#Cc1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19F5N4O3S/c26-18-3-5-19(6-4-18)38(36,37)34-10-9-20(27)24(34)22(35)7-1-15-11-21(32-14-17(15)12-31)16-2-8-23(33-13-16)25(28,29)30/h2-6,8,11,13-14,20,24H,1,7,9-10H2/t20-,24-/m0/s1
InChIKeyVNWMJYDUKPHAIB-RDPSFJRHSA-N
MW550.51 g/mol
LogP4.48
Rot. Bonds7

About 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile

4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile (PubChem CID 153084234) has the molecular formula C25H19F5N4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
PubChem CID153084234
Molecular FormulaC25H19F5N4O3S
Molecular Weight550.51 g/mol
Exact Mass550.11
IUPAC Name4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
SMILESN#Cc1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19F5N4O3S/c26-18-3-5-19(6-4-18)38(36,37)34-10-9-20(27)24(34)22(35)7-1-15-11-21(32-14-17(15)12-31)16-2-8-23(33-13-16)25(28,29)30/h2-6,8,11,13-14,20,24H,1,7,9-10H2/t20-,24-/m0/s1
InChIKeyVNWMJYDUKPHAIB-RDPSFJRHSA-N
XLogP4.48
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile (CID 153084234) is 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile is N#Cc1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is VNWMJYDUKPHAIB-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H19F5N4O3S/c26-18-3-5-19(6-4-18)38(36,37)34-10-9-20(27)24(34)22(35)7-1-15-11-21(32-14-17(15)12-31)16-2-8-23(33-13-16)25(28,29)30/h2-6,8,11,13-14,20,24H,1,7,9-10H2/t20-,24-/m0/s1.
What are the key properties of 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile?
4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 550.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 153084234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).