YGWKJVHCVQLQTC-AFBSGRQASA-N

C₁₄H₁₄ClF₅N₄O₂S — CID 152517735

About YGWKJVHCVQLQTC-AFBSGRQASA-N

YGWKJVHCVQLQTC-AFBSGRQASA-N (PubChem CID 152517735) has the molecular formula C₁₄H₁₄ClF₅N₄O₂S and a molecular weight of 434.81 g/mol. Its IUPAC name is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one.

Molecular Properties

• Compound Name: YGWKJVHCVQLQTC-AFBSGRQASA-N
• PubChem CID: 152517735
• Molecular Formula: C₁₄H₁₄ClF₅N₄O₂S
• Molecular Weight: 434.81 g/mol
• Exact Mass: 434.06
• IUPAC Name: (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one
• SMILES: [2H]C([2H])(OC)c1nn2c(CN3CC(=O)[C@H](CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1
• InChI: InChI=1S/C14H14ClF5N4O2S/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i6D2
• InChIKey: YGWKJVHCVQLQTC-AFBSGRQASA-N
• XLogP: 3.18
• TPSA: 59.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.81
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YGWKJVHCVQLQTC-AFBSGRQASA-N?

The IUPAC name of YGWKJVHCVQLQTC-AFBSGRQASA-N (CID 152517735) is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one.

What is the SMILES notation for YGWKJVHCVQLQTC-AFBSGRQASA-N?

The canonical SMILES for YGWKJVHCVQLQTC-AFBSGRQASA-N is [2H]C([2H])(OC)c1nn2c(CN3CC(=O)[C@H](CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1.

What is the InChIKey of YGWKJVHCVQLQTC-AFBSGRQASA-N?

The InChIKey is YGWKJVHCVQLQTC-AFBSGRQASA-N. The full InChI is InChI=1S/C14H14ClF5N4O2S/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i6D2.

What are the key properties of YGWKJVHCVQLQTC-AFBSGRQASA-N?

YGWKJVHCVQLQTC-AFBSGRQASA-N has a molecular weight of 434.81 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for YGWKJVHCVQLQTC-AFBSGRQASA-N is sourced from PubChem (CID 152517735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152517735 — identifiers, structure, computed properties (public domain)

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