3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

C27H22FN3O — CID 164589548

IUPAC3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C27H22FN3O/c28-22-10-4-8-19(14-22)21-12-13-26(29-17-21)30-23-11-5-9-20(15-23)27(32)31-25-16-24(25)18-6-2-1-3-7-18/h1-15,17,24-25H,16H2,(H,29,30)(H,31,32)/t24-,25+/m0/s1
InChIKeyXWMIGZALVNFUNV-LOSJGSFVSA-N
MW423.49 g/mol
LogP5.92
Rot. Bonds6

About 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide (PubChem CID 164589548) has the molecular formula C27H22FN3O and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
PubChem CID164589548
Molecular FormulaC27H22FN3O
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Name3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C27H22FN3O/c28-22-10-4-8-19(14-22)21-12-13-26(29-17-21)30-23-11-5-9-20(15-23)27(32)31-25-16-24(25)18-6-2-1-3-7-18/h1-15,17,24-25H,16H2,(H,29,30)(H,31,32)/t24-,25+/m0/s1
InChIKeyXWMIGZALVNFUNV-LOSJGSFVSA-N
XLogP5.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The IUPAC name of 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide (CID 164589548) is 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The canonical SMILES for 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide is O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The InChIKey is XWMIGZALVNFUNV-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H22FN3O/c28-22-10-4-8-19(14-22)21-12-13-26(29-17-21)30-23-11-5-9-20(15-23)27(32)31-25-16-24(25)18-6-2-1-3-7-18/h1-15,17,24-25H,16H2,(H,29,30)(H,31,32)/t24-,25+/m0/s1.
What are the key properties of 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide has a molecular weight of 423.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)-2-pyridinyl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]benzamide is sourced from PubChem (CID 164589548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).