[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine

C31H29F4N5O3 — CID 145171143

About [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine

[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine (PubChem CID 145171143) has the molecular formula C31H29F4N5O3 and a molecular weight of 595.60 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine.

Molecular Properties

• Compound Name: [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine
• PubChem CID: 145171143
• Molecular Formula: C31H29F4N5O3
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.22
• IUPAC Name: [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine
• SMILES: C1CCNC1.O=C(Nc1cnc(OC2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(OF)c(-c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C27H20F4N4O3.C4H9N/c28-18-4-1-15(2-5-18)22-11-19(13-34-26(22)37-20-7-8-32-14-20)35-25(36)17-9-21(27(38-31)33-12-17)16-3-6-23(29)24(30)10-16;1-2-4-5-3-1/h1-6,9-13,20,32H,7-8,14H2,(H,35,36);5H,1-4H2
• InChIKey: IHDAAGRNIBFPIA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine?

The IUPAC name of [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine (CID 145171143) is [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine.

What is the SMILES notation for [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine?

The canonical SMILES for [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine is C1CCNC1.O=C(Nc1cnc(OC2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(OF)c(-c2ccc(F)c(F)c2)c1.

What is the InChIKey of [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine?

The InChIKey is IHDAAGRNIBFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O3.C4H9N/c28-18-4-1-15(2-5-18)22-11-19(13-34-26(22)37-20-7-8-32-14-20)35-25(36)17-9-21(27(38-31)33-12-17)16-3-6-23(29)24(30)10-16;1-2-4-5-3-1/h1-6,9-13,20,32H,7-8,14H2,(H,35,36);5H,1-4H2.

What are the key properties of [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine?

[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine has a molecular weight of 595.60 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine is sourced from PubChem (CID 145171143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).