(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide

C22H22ClF2N3O4 — CID 175931674

IUPAC(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C2CC2)cc(N2C(=O)[C@@](C)(O)[C@@H](O)[C@H]2C(=O)N(C)c2cc(Cl)c(F)cc2F)n1
InChIInChI=1S/C22H22ClF2N3O4/c1-10-6-12(11-4-5-11)7-17(26-10)28-18(19(29)22(2,32)21(28)31)20(30)27(3)16-8-13(23)14(24)9-15(16)25/h6-9,11,18-19,29,32H,4-5H2,1-3H3/t18-,19-,22-/m0/s1
InChIKeyZOQRAUHOPVUAKP-IPJJNNNSSA-N
MW465.88 g/mol
LogP2.69
Rot. Bonds4

About (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide

(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 175931674) has the molecular formula C22H22ClF2N3O4 and a molecular weight of 465.88 g/mol. Its IUPAC name is (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID175931674
Molecular FormulaC22H22ClF2N3O4
Molecular Weight465.88 g/mol
Exact Mass465.13
IUPAC Name(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C2CC2)cc(N2C(=O)[C@@](C)(O)[C@@H](O)[C@H]2C(=O)N(C)c2cc(Cl)c(F)cc2F)n1
InChIInChI=1S/C22H22ClF2N3O4/c1-10-6-12(11-4-5-11)7-17(26-10)28-18(19(29)22(2,32)21(28)31)20(30)27(3)16-8-13(23)14(24)9-15(16)25/h6-9,11,18-19,29,32H,4-5H2,1-3H3/t18-,19-,22-/m0/s1
InChIKeyZOQRAUHOPVUAKP-IPJJNNNSSA-N
XLogP2.69
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide (CID 175931674) is (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide is Cc1cc(C2CC2)cc(N2C(=O)[C@@](C)(O)[C@@H](O)[C@H]2C(=O)N(C)c2cc(Cl)c(F)cc2F)n1.
What is the InChIKey of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ZOQRAUHOPVUAKP-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4/c1-10-6-12(11-4-5-11)7-17(26-10)28-18(19(29)22(2,32)21(28)31)20(30)27(3)16-8-13(23)14(24)9-15(16)25/h6-9,11,18-19,29,32H,4-5H2,1-3H3/t18-,19-,22-/m0/s1.
What are the key properties of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 465.88 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-1-(4-cyclopropyl-6-methyl-2-pyridinyl)-3,4-dihydroxy-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 175931674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).