(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one

C23H21F5N4O2S — CID 166655892

About (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one (PubChem CID 166655892) has the molecular formula C23H21F5N4O2S and a molecular weight of 512.50 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one
• PubChem CID: 166655892
• Molecular Formula: C23H21F5N4O2S
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.13
• IUPAC Name: (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one
• SMILES: COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NCNC2(c3nc4c(C(F)(F)F)cccc4s3)CC2)c(F)c1
• InChI: InChI=1S/C23H21F5N4O2S/c1-34-11-7-14(24)17(15(25)8-11)12-9-29-20(33)18(12)30-10-31-22(5-6-22)21-32-19-13(23(26,27)28)3-2-4-16(19)35-21/h2-4,7-8,12,18,30-31H,5-6,9-10H2,1H3,(H,29,33)/t12-,18-/m0/s1
• InChIKey: BVOWFAMNMBSWKG-SGTLLEGYSA-N
• XLogP: 4.01
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one?

The IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one (CID 166655892) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one.

What is the SMILES notation for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one?

The canonical SMILES for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NCNC2(c3nc4c(C(F)(F)F)cccc4s3)CC2)c(F)c1.

What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one?

The InChIKey is BVOWFAMNMBSWKG-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H21F5N4O2S/c1-34-11-7-14(24)17(15(25)8-11)12-9-29-20(33)18(12)30-10-31-22(5-6-22)21-32-19-13(23(26,27)28)3-2-4-16(19)35-21/h2-4,7-8,12,18,30-31H,5-6,9-10H2,1H3,(H,29,33)/t12-,18-/m0/s1.

What are the key properties of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one?

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one has a molecular weight of 512.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 166655892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).