N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane

C69H77ClF6I2N13O3- — CID 158989275

About N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane

N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane (PubChem CID 158989275) has the molecular formula C69H77ClF6I2N13O3- and a molecular weight of 1539.71 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane
• PubChem CID: 158989275
• Molecular Formula: C69H77ClF6I2N13O3-
• Molecular Weight: 1539.71 g/mol
• Exact Mass: 1538.40
• IUPAC Name: N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane
• SMILES: C.C.CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CCc1ccc(C(F)(F)F)cn1.CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CCc1ccc(I)cn1.CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CN.Clc1ccc(I)cn1.[CH3-]
• InChI: InChI=1S/C23H22F4N4O.C22H22FIN4O.C16H19FN4O.C5H3ClIN.2CH4.CH3/c1-3-31(15(2)8-10-17-11-9-16(14-30-17)23(25,26)27)22(32)18-6-4-7-19(24)20(18)21-28-12-5-13-29-21;1-3-28(15(2)8-10-17-11-9-16(24)14-27-17)22(29)18-6-4-7-19(23)20(18)21-25-12-5-13-26-21;1-3-21(11(2)10-18)16(22)12-6-4-7-13(17)14(12)15-19-8-5-9-20-15;6-5-2-1-4(7)3-8-5;;;/h4-7,9,11-15H,3,8,10H2,1-2H3;4-7,9,11-15H,3,8,10H2,1-2H3;4-9,11H,3,10,18H2,1-2H3;1-3H;2*1H4;1H3/q;;;;;;-1/t2*15-;11-;;;;/m000..../s1
• InChIKey: JPYPTIGKDMUTIJ-KMUMGYJLSA-N
• XLogP: 16.10
• TPSA: 202.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.71
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane?

The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane (CID 158989275) is N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane.

What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane?

The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane is C.C.CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CCc1ccc(C(F)(F)F)cn1.CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CCc1ccc(I)cn1.CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CN.Clc1ccc(I)cn1.[CH3-].

What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane?

The InChIKey is JPYPTIGKDMUTIJ-KMUMGYJLSA-N. The full InChI is InChI=1S/C23H22F4N4O.C22H22FIN4O.C16H19FN4O.C5H3ClIN.2CH4.CH3/c1-3-31(15(2)8-10-17-11-9-16(14-30-17)23(25,26)27)22(32)18-6-4-7-19(24)20(18)21-28-12-5-13-29-21;1-3-28(15(2)8-10-17-11-9-16(24)14-27-17)22(29)18-6-4-7-19(23)20(18)21-25-12-5-13-26-21;1-3-21(11(2)10-18)16(22)12-6-4-7-13(17)14(12)15-19-8-5-9-20-15;6-5-2-1-4(7)3-8-5;;;/h4-7,9,11-15H,3,8,10H2,1-2H3;4-7,9,11-15H,3,8,10H2,1-2H3;4-9,11H,3,10,18H2,1-2H3;1-3H;2*1H4;1H3/q;;;;;;-1/t2*15-;11-;;;;/m000..../s1.

What are the key properties of N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane?

N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane has a molecular weight of 1539.71 g/mol, XLogP of 16.10, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-aminopropan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;carbanide;2-chloro-5-iodopyridine;N-ethyl-3-fluoro-N-[(2S)-4-(5-iodo-2-pyridinyl)butan-2-yl]-2-pyrimidin-2-ylbenzamide;N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-yl]benzamide;methane is sourced from PubChem (CID 158989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).