(3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

C25H29ClFN3O4 — CID 118058269

About (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

(3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 118058269) has the molecular formula C25H29ClFN3O4 and a molecular weight of 489.98 g/mol. Its IUPAC name is (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 118058269
• Molecular Formula: C25H29ClFN3O4
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.18
• IUPAC Name: (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C25H29ClFN3O4/c26-18-2-4-19(5-3-18)30-9-6-16(14-30)25(32)28-21(15-29-7-1-8-29)23(31)17-12-20(27)24-22(13-17)33-10-11-34-24/h2-5,12-13,16,21,23,31H,1,6-11,14-15H2,(H,28,32)/t16-,21+,23+/m0/s1
• InChIKey: ZVGIDHPLWAEOHQ-POCHDABASA-N
• XLogP: 3.00
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 118058269) is (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@H]1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is ZVGIDHPLWAEOHQ-POCHDABASA-N. The full InChI is InChI=1S/C25H29ClFN3O4/c26-18-2-4-19(5-3-18)30-9-6-16(14-30)25(32)28-21(15-29-7-1-8-29)23(31)17-12-20(27)24-22(13-17)33-10-11-34-24/h2-5,12-13,16,21,23,31H,1,6-11,14-15H2,(H,28,32)/t16-,21+,23+/m0/s1.

What are the key properties of (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

(3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 489.98 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).