(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid

C23H25F2N3O4S — CID 87953836

IUPAC(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2c(F)cccc2F)CN1
InChIInChI=1S/C16H17F2N3O.C7H8O3S/c17-12-4-1-5-13(18)15(12)10-7-14(20-9-10)16(22)21-6-2-3-11(21)8-19;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-5,10-11,14,20H,2-3,6-7,9H2;2-5H,1H3,(H,8,9,10)/t10-,11-,14-;/m0./s1
InChIKeyOLPBWLQRFTZMCT-UWSFXBGYSA-N
MW477.53 g/mol
LogP3.17
Rot. Bonds3

About (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid

(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (PubChem CID 87953836) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
PubChem CID87953836
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2c(F)cccc2F)CN1
InChIInChI=1S/C16H17F2N3O.C7H8O3S/c17-12-4-1-5-13(18)15(12)10-7-14(20-9-10)16(22)21-6-2-3-11(21)8-19;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-5,10-11,14,20H,2-3,6-7,9H2;2-5H,1H3,(H,8,9,10)/t10-,11-,14-;/m0./s1
InChIKeyOLPBWLQRFTZMCT-UWSFXBGYSA-N
XLogP3.17
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (CID 87953836) is (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2c(F)cccc2F)CN1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
The InChIKey is OLPBWLQRFTZMCT-UWSFXBGYSA-N. The full InChI is InChI=1S/C16H17F2N3O.C7H8O3S/c17-12-4-1-5-13(18)15(12)10-7-14(20-9-10)16(22)21-6-2-3-11(21)8-19;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-5,10-11,14,20H,2-3,6-7,9H2;2-5H,1H3,(H,8,9,10)/t10-,11-,14-;/m0./s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?
(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid has a molecular weight of 477.53 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87953836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).