(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

C22H23F4N3O2 — CID 160717206

IUPAC(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/C1CCC(F)(F)CC1
InChIInChI=1S/C22H23F4N3O2/c23-21(24)8-5-15(6-9-21)1-2-16-13-28-10-7-18(16)19(30)3-4-20(31)29-14-22(25,26)11-17(29)12-27/h1-2,7,10,13,15,17H,3-6,8-9,11,14H2/b2-1+/t17-/m0/s1
InChIKeyRSPYUVWCWHPFKU-IMLGJKEDSA-N
MW437.44 g/mol
LogP4.64
Rot. Bonds6

About (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 160717206) has the molecular formula C22H23F4N3O2 and a molecular weight of 437.44 g/mol. Its IUPAC name is (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID160717206
Molecular FormulaC22H23F4N3O2
Molecular Weight437.44 g/mol
Exact Mass437.17
IUPAC Name(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/C1CCC(F)(F)CC1
InChIInChI=1S/C22H23F4N3O2/c23-21(24)8-5-15(6-9-21)1-2-16-13-28-10-7-18(16)19(30)3-4-20(31)29-14-22(25,26)11-17(29)12-27/h1-2,7,10,13,15,17H,3-6,8-9,11,14H2/b2-1+/t17-/m0/s1
InChIKeyRSPYUVWCWHPFKU-IMLGJKEDSA-N
XLogP4.64
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(4R)-1-[(3-methyl-4-pyridinyl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 139953895
4-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 3071506
Sdm-8
CID 138106851
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-3-o-tolylisonicotinamide
CID 9846661
[3,3-Bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl](pyridin-4-yl)methanone
CID 662409
[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3232722
[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-4-ylmethanone
CID 3233233
3-Pyridin-4-yl-1-[3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 24791509
N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylpyridine-4-carboxamide
CID 152262731
N-[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylpyridine-4-carboxamide
CID 152262732
US11078186, Example 132
CID 153313895
QY4MK9Z55G
CID 155804622

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (CID 160717206) is (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is RSPYUVWCWHPFKU-IMLGJKEDSA-N. The full InChI is InChI=1S/C22H23F4N3O2/c23-21(24)8-5-15(6-9-21)1-2-16-13-28-10-7-18(16)19(30)3-4-20(31)29-14-22(25,26)11-17(29)12-27/h1-2,7,10,13,15,17H,3-6,8-9,11,14H2/b2-1+/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 437.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 160717206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).