4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

About 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (PubChem CID 134504114) has the molecular formula C26H29BrF2N5OP and a molecular weight of 576.43 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name	4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
PubChem CID	134504114
Molecular Formula	C26H29BrF2N5OP
Molecular Weight	576.43 g/mol
Exact Mass	575.13
IUPAC Name	4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILES	CNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@@H](P)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChI	InChI=1S/C26H29BrF2N5OP/c1-31-12-22(16-7-17(27)11-18(28)8-16)34-26(35)20-6-5-15(10-21(20)29)24-25(30)32-13-23(33-24)14-3-2-4-19(36)9-14/h5-8,10-11,13-14,19,22,31H,2-4,9,12,36H2,1H3,(H2,30,32)(H,34,35)/t14-,19-,22-/m1/s1
InChIKey	QPKKLRUNMDYYOS-JSVDNDDVSA-N
XLogP	5.36
TPSA	92.93 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (CID 134504114) is 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is CNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@@H](P)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1.

What is the InChIKey of 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?

The InChIKey is QPKKLRUNMDYYOS-JSVDNDDVSA-N. The full InChI is InChI=1S/C26H29BrF2N5OP/c1-31-12-22(16-7-17(27)11-18(28)8-16)34-26(35)20-6-5-15(10-21(20)29)24-25(30)32-13-23(33-24)14-3-2-4-19(36)9-14/h5-8,10-11,13-14,19,22,31H,2-4,9,12,36H2,1H3,(H2,30,32)(H,34,35)/t14-,19-,22-/m1/s1.

What are the key properties of 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?

4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide has a molecular weight of 576.43 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-[(1R,3R)-3-phosphanylcyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 134504114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).