(5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one

C22H23ClFN5O2S — CID 127036062

About (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one

(5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one (PubChem CID 127036062) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one
• PubChem CID: 127036062
• Molecular Formula: C22H23ClFN5O2S
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.12
• IUPAC Name: (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one
• SMILES: Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)s2)cc(NC(C)C)n1
• InChI: InChI=1S/C22H23ClFN5O2S/c1-11(2)25-19-7-13(6-12(3)26-19)21-28-29-22(32-21)15-8-17(24)18(9-16(15)23)31-10-14-4-5-20(30)27-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m1/s1
• InChIKey: LGODQJDLYGIZAT-CQSZACIVSA-N
• XLogP: 4.85
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one (CID 127036062) is (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one is Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CCC(=O)N4)cc3Cl)s2)cc(NC(C)C)n1.

What is the InChIKey of (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one?

The InChIKey is LGODQJDLYGIZAT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-11(2)25-19-7-13(6-12(3)26-19)21-28-29-22(32-21)15-8-17(24)18(9-16(15)23)31-10-14-4-5-20(30)27-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m1/s1.

What are the key properties of (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one?

(5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one has a molecular weight of 475.98 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 127036062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).