(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide

C20H17F2N3O4 — CID 118884394

IUPAC(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C1Cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2N1
InChIInChI=1S/C20H17F2N3O4/c21-13-5-11(6-14(22)9-13)10-23-18(27)20(29)3-4-25(19(20)28)15-1-2-16-12(7-15)8-17(26)24-16/h1-2,5-7,9,29H,3-4,8,10H2,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyZURRYYCICZNDPC-FQEVSTJZSA-N
MW401.37 g/mol
LogP1.24
Rot. Bonds4

About (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide

(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 118884394) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide
PubChem CID118884394
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C1Cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2N1
InChIInChI=1S/C20H17F2N3O4/c21-13-5-11(6-14(22)9-13)10-23-18(27)20(29)3-4-25(19(20)28)15-1-2-16-12(7-15)8-17(26)24-16/h1-2,5-7,9,29H,3-4,8,10H2,(H,23,27)(H,24,26)/t20-/m0/s1
InChIKeyZURRYYCICZNDPC-FQEVSTJZSA-N
XLogP1.24
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide (CID 118884394) is (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide is O=C1Cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2N1.
What is the InChIKey of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is ZURRYYCICZNDPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-13-5-11(6-14(22)9-13)10-23-18(27)20(29)3-4-25(19(20)28)15-1-2-16-12(7-15)8-17(26)24-16/h1-2,5-7,9,29H,3-4,8,10H2,(H,23,27)(H,24,26)/t20-/m0/s1.
What are the key properties of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide?
(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 401.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118884394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).