3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile

C30H25F2N5O — CID 58882005

IUPAC3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C(c2cccc(-c3nnco3)c2)N2CC([C@@H](c3cc(F)cc(C#N)c3)C(C)(C)F)C2)cc1
InChIInChI=1S/C30H25F2N5O/c1-30(2,32)27(23-11-19(15-33)12-25(31)14-23)24-16-37(17-24)28(20-7-9-26(34-3)10-8-20)21-5-4-6-22(13-21)29-36-35-18-38-29/h4-14,18,24,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1
InChIKeySCGXTWJAQQEHBX-QXPUDEPPSA-N
MW509.56 g/mol
LogP6.85
Rot. Bonds7

About 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile

3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile (PubChem CID 58882005) has the molecular formula C30H25F2N5O and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile
PubChem CID58882005
Molecular FormulaC30H25F2N5O
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C(c2cccc(-c3nnco3)c2)N2CC([C@@H](c3cc(F)cc(C#N)c3)C(C)(C)F)C2)cc1
InChIInChI=1S/C30H25F2N5O/c1-30(2,32)27(23-11-19(15-33)12-25(31)14-23)24-16-37(17-24)28(20-7-9-26(34-3)10-8-20)21-5-4-6-22(13-21)29-36-35-18-38-29/h4-14,18,24,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1
InChIKeySCGXTWJAQQEHBX-QXPUDEPPSA-N
XLogP6.85
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile (CID 58882005) is 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile is [C-]#[N+]c1ccc(C(c2cccc(-c3nnco3)c2)N2CC([C@@H](c3cc(F)cc(C#N)c3)C(C)(C)F)C2)cc1.
What is the InChIKey of 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile?
The InChIKey is SCGXTWJAQQEHBX-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H25F2N5O/c1-30(2,32)27(23-11-19(15-33)12-25(31)14-23)24-16-37(17-24)28(20-7-9-26(34-3)10-8-20)21-5-4-6-22(13-21)29-36-35-18-38-29/h4-14,18,24,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1.
What are the key properties of 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile?
3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile has a molecular weight of 509.56 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1S)-2-fluoro-1-[1-[(4-isocyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-methylpropyl]benzonitrile is sourced from PubChem (CID 58882005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).